CAS RN: 958002-36-3
BMS-791325
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250420 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS958002-36-3
- Purity/Analytical Methods: >99.0%
958002-36-3 / (8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide;hydrochloride
Basic Information
CAS
958002-36-3
Multi CAS
Yes
Molecular Formula
C36H46CLN5O5S
Molecular Weight
696.300000
Exact Mass
695.290819
InChI
InChI=1S/C36H45N5O5S.ClH/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22;/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42);1H/t24-,25+,30-,36-;/m0./s1
InChIKey
IHXVACFNNPBRLK-OZSFMWOHSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
15
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
188.02
TPSA
104.19
LogP / Solubility
WLOGP
5.11
MLOGP
4.56
XLogP3
5.11
Consensus LogP
4.93
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10
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