[ CAS No. 187389-52-2 ] {[proInfo.proName]}

Name: 187389-52-2|Methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate|98%
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2D 3D

Structure of 187389-52-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 187389-52-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 187389-52-2 ]

SDS Specification

Alternatived Products of [ 187389-52-2 ]

Product Details of [ 187389-52-2 ]

CAS No. :	187389-52-2	MDL No. :	MFCD02684037
Formula :	C₂₂H₃₀FN₃O₇	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIFGOLAMNLSLGH-QOKNQOGYSA-N
M.W :	467.49	Pubchem ID :	5497174
Synonyms :	Z-Val-Ala-Asp(OMe)-FMK;Z-Val-Ala-Asp-(OMe)-Fluoromethyl Ketone;Z-VAD-FMK	Chemical Name :	Methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate

Calculated chemistry of [ 187389-52-2 ]

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	17
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	115.53
TPSA :	139.9 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.543 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.017 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00629 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.48

Safety of [ 187389-52-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 187389-52-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 187389-52-2 ]

[ 187389-52-2 ] Synthesis Path-Downstream 1~7

1
[ CAS Unavailable ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid; tetrabutyl ammonium fluoride / tetrahydrofuran / Inert atmosphere; Reflux 2.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 3.2: 0.17 h

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

2
[ 1149-26-4 ]
[ 35661-39-3 ]
[ CAS Unavailable ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-[(S)-11-(9H-fluoren-9-yl)-6-(fluoromethyl)-7-(2-methoxy-2-oxoethyl)-3,9-dioxo-10-oxa-2,4,5,8-tetraazaundec-5-en-1-yl]cyclohexane-1-carboxylic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 16h; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.166667h; Stage #3: (S)-N-(benzyloxycarbonyl)valine; N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine Further stages;

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

3
[ CAS Unavailable ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 2.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 2.2: 0.17 h

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

4
[ CAS Unavailable ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: chloro-trimethyl-silane / 20 °C 2.1: toluene-4-sulfonic acid; tetrabutyl ammonium fluoride / tetrahydrofuran / Inert atmosphere; Reflux 3.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 4.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 4.2: 0.17 h

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

5
[ 2066528-87-6 ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: chloro-trimethyl-silane / 20 °C 2.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 3.2: 0.17 h

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

6
[ 294860-44-9 ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: toluene-4-sulfonic acid; tetrabutyl ammonium fluoride / tetrahydrofuran / Inert atmosphere; Reflux 2.1: trifluoroacetic acid / dichloromethane / 0.5 h / 0 °C 3.1: chloro-trimethyl-silane / 20 °C 4.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 5.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 5.2: 0.17 h
	Multi-step reaction with 5 steps 1.1: trifluoroacetic acid / dichloromethane / 0.5 h / 0 °C 2.1: chloro-trimethyl-silane / 20 °C 3.1: toluene-4-sulfonic acid; tetrabutyl ammonium fluoride / tetrahydrofuran / Inert atmosphere; Reflux 4.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 5.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 5.2: 0.17 h

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]
[2]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

7
[ 2066528-86-5 ]
[ 187389-52-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: trifluoroacetic acid / dichloromethane / 0.5 h / 0 °C 2.1: chloro-trimethyl-silane / 20 °C 3.1: sodium acetate / water; ethanol / 3 h / Inert atmosphere; Reflux 4.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C 4.2: 0.17 h

Reference： [1]Diffley, John F. X.; Joshi, Dhira; Milligan, Jennifer C.; O'Reilly, Nicola; Papageorgiou, George; Zeisner, Theresa U. [RSC Advances, 2021, vol. 11, # 33, p. 20457 - 20464]

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Code	Phrase
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P262	Do not get in eyes, on skin, or on clothing.
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Code	Phrase
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P321
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
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P362	Take off contaminated clothing and wash before reuse.
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H316	Causes mild skin irritation
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H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H331	Toxic if inhaled
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 187389-52-2 ] {[proInfo.proName]}

Quality Control of [ 187389-52-2 ]

Related Doc. of [ 187389-52-2 ]

Product Details of [ 187389-52-2 ]

Calculated chemistry of [ 187389-52-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 187389-52-2 ]

Application In Synthesis of [ 187389-52-2 ]

[ 187389-52-2 ] Synthesis Path-Downstream 1~7

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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