Alternatived Products of [ 183322-45-4 ]
Product Details of [ 183322-45-4 ]
CAS No. : 183322-45-4
MDL No. : MFCD01074805
Formula :
C16 H15 BrClN3 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZJOKWAWPAPMNIM-UHFFFAOYSA-N
M.W :
396.67
Pubchem ID : 11246488
Synonyms :
ZM 252868 Hydrochloride;AG1517 Hydrochloride;AG-1517;PD 153035 (hydrochloride);SU-5271 Hydrochloride;PD153035 Hydrochloride
Calculated chemistry of [ 183322-45-4 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
16
Fraction Csp3 :
0.12
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
96.73
TPSA :
56.27 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.28 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
4.85
Log Po/w (WLOGP) :
4.96
Log Po/w (MLOGP) :
2.79
Log Po/w (SILICOS-IT) :
3.36
Consensus Log Po/w :
3.19
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.61
Solubility :
0.000984 mg/ml ; 0.00000248 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.77
Solubility :
0.00068 mg/ml ; 0.00000172 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.96
Solubility :
0.0000437 mg/ml ; 0.00000011 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.69
Safety of [ 183322-45-4 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H317-H319
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 183322-45-4 ]
* 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 [ 183322-45-4 ]
1
[ CAS Unavailable ]
[ 13790-39-1 ]
[ 183322-45-4 ]
Yield Reaction Conditions Operation in experiment
93.2%
In isopropyl alcohol for 2h; Heating;
92%
In isopropyl alcohol at 25℃; for 18h;
87%
In N,N-dimethyl-formamide Heating;
87%
In N,N-dimethyl-formamide at 80℃;
With m-bromoaniline hydrochloride In isopropyl alcohol Heating;
Reference:
[1]Rocco, Silvana A.; Barbarini, Jose Eduardo; Rittner, Roberto
[Synthesis, 2004, # 3, p. 429 - 435]
[2]Bridges; Zhou; Cody; Rewcastle; McMichael; Showalter; Fry; Kraker; Denny
[Journal of Medicinal Chemistry, 1996, vol. 39, # 1, p. 267 - 276]
[3]Lim, John K.; Negash, Kitaw; Hanrahan, Stephen M.; Vanbrocklin, Henry F.
[Journal of labelled compounds and radiopharmaceuticals, 2000, vol. 43, # 12, p. 1183 - 1191]
[4]VanBrocklin, Henry F.; Lim, John K.; Coffing, Stephanie L.; Hom, Darren L.; Negash, Kitaw; Ono, Michele Y.; Gilmore, Jennifer L.; Bryant, Ianthe; Riese II, David J.
[Journal of Medicinal Chemistry, 2005, vol. 48, # 23, p. 7445 - 7456]
[5]Rewcastle; Denny; Bridges; Zhou; Cody; McMichael; Fry
[Journal of Medicinal Chemistry, 1995, vol. 38, # 18, p. 3482 - 3487]