Home Cart 0 Sign in  

[ CAS No. 153559-49-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 153559-49-0
Chemical Structure| 153559-49-0
Structure of 153559-49-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 153559-49-0 ]

Related Doc. of [ 153559-49-0 ]

Alternatived Products of [ 153559-49-0 ]

Product Details of [ 153559-49-0 ]

CAS No. :153559-49-0 MDL No. :
Formula : C24H28O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NAVMQTYZDKMPEU-UHFFFAOYSA-N
M.W : 348.48 Pubchem ID :82146
Synonyms :
LGD1069;LG 100069;US brand name: Targretin.;3-methyl TTNEB. Bexarotene;Ro 26-445;SR 11247;Ro 26-4455

Calculated chemistry of [ 153559-49-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.37
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.8
Log Po/w (XLOGP3) : 7.6
Log Po/w (WLOGP) : 6.1
Log Po/w (MLOGP) : 5.26
Log Po/w (SILICOS-IT) : 6.62
Consensus Log Po/w : 5.88

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.93
Solubility : 0.0000407 mg/ml ; 0.000000117 mol/l
Class : Poorly soluble
Log S (Ali) : -8.22
Solubility : 0.00000209 mg/ml ; 0.000000006 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.72
Solubility : 0.00000667 mg/ml ; 0.0000000191 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.12

Safety of [ 153559-49-0 ]

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 [ 153559-49-0 ]

* 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.

  • Upstream synthesis route of [ 153559-49-0 ]
  • Downstream synthetic route of [ 153559-49-0 ]

[ 153559-49-0 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 153559-48-9 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
[3] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
[4] Journal of Medicinal Chemistry, 2009, vol. 52, # 19, p. 5950 - 5966
[5] Patent: WO2011/103321, 2011, A1, . Location in patent: Page/Page column 19
[6] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[7] Patent: WO2011/141928, 2011, A1, . Location in patent: Page/Page column 19
  • 2
  • [ 6683-48-3 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
[3] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
[4] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[5] Patent: WO2011/141928, 2011, A1,
[6] Patent: WO2011/103321, 2011, A1,
  • 3
  • [ 153559-45-6 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[4] Patent: WO2011/141928, 2011, A1,
[5] Patent: WO2011/103321, 2011, A1,
  • 4
  • [ 110-03-2 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[3] Patent: WO2011/103321, 2011, A1,
[4] Chemistry - A European Journal, 2013, vol. 19, # 10, p. 3504 - 3511
  • 5
  • [ 1346970-00-0 ]
  • [ 153559-49-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 10, p. 3504 - 3511
[2] Chemical Communications, 2015, vol. 51, # 53, p. 10616 - 10619
  • 6
  • [ 6223-78-5 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Patent: WO2011/103321, 2011, A1,
[3] Chemistry - A European Journal, 2013, vol. 19, # 10, p. 3504 - 3511
  • 7
  • [ 119999-22-3 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Chemistry - A European Journal, 2013, vol. 19, # 10, p. 3504 - 3511
  • 8
  • [ 7377-26-6 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
  • 9
  • [ 29020-85-7 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
  • 10
  • [ 5455-94-7 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
  • 11
  • [ 167958-79-4 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
  • 12
  • [ 167958-78-3 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1995, vol. 36, # 7, p. 701 - 712
  • 13
  • [ 3609-53-8 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
  • 14
  • [ 169126-64-1 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
  • 15
  • [ 199188-36-8 ]
  • [ 153559-49-0 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
  • 16
  • [ 1679-64-7 ]
  • [ 153559-49-0 ]
Reference: [1] Patent: WO2011/141928, 2011, A1,
  • 17
  • [ 120-47-8 ]
  • [ 153559-49-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 10, p. 3504 - 3511
  • 18
  • [ 119265-55-3 ]
  • [ 153559-49-0 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 53, p. 10616 - 10619
  • 19
  • [ 125261-30-5 ]
  • [ 153559-49-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 10, p. 3504 - 3511
  • 20
  • [ 67-56-1 ]
  • [ 153559-49-0 ]
  • [ 153559-48-9 ]
Reference: [1] Journal of Controlled Release, 2018, vol. 286, p. 10 - 19
  • 21
  • [ 153559-49-0 ]
  • [ 74-88-4 ]
  • [ 153559-48-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9785 - 9789[2] Angew. Chem., 2018, vol. 130, # 31, p. 9933 - 9937,5
Same Skeleton Products
Historical Records

Similar Product of
[ 153559-49-0 ]

Chemical Structure| 1185030-01-6

A1269638[ 1185030-01-6 ]

Bexarotene-13C4

Reason: Stable Isotope