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CAS 117279-73-9 Israpafant molecular structure lightbox
CAS RN: 117279-73-9

Israpafant

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  • Product code: starshine_CAS117279-73-9
  • Purity/Analytical Methods: >99.0%
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117279-73-9 / 7-(2-chlorophenyl)-9,13-dimethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-(2-Chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine | RefChem:150178 | Israpafant

Standard CAS: 117279-73-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117279-73-9
Multi CAS
Yes
Molecular Formula
C28H29ClN4S
Molecular Weight
489.100000
Exact Mass
488.180146
SMILES
CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C
InChI
InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3
InChIKey
RMSWMRJVUJSDGN-UHFFFAOYSA-N
Synonyms
4-(2-Chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine RefChem:150178 Israpafant Y-24180 Israpafant [INN]

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
141.87
TPSA
43.07

LogP / Solubility

WLOGP
7.19
MLOGP
6.36
XLogP3
7.5
Consensus LogP
7.02
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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