![CAS 946002-48-8 3-chloro-4,7-difluoro-N-(2-Methoxy-5-(pyridin-4-yl)benzyl)-N-(4-(MethylaMino)cyclohexyl)benzo[b]thiophene-2-carboxaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/946002-48-8.gif)
CAS RN: 946002-48-8
3-chloro-4,7-difluoro-N-(2-Methoxy-5-(pyridin-4-yl)benzyl)-N-(4-(MethylaMino)cyclohexyl)benzo[b]thiophene-2-carboxaMide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251123 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS946002-48-8
- Purity/Analytical Methods: >99.0%
946002-48-8 / 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
Basic Information
CAS
946002-48-8
Multi CAS
No
Molecular Formula
C29H28CLF2N3O2S
Molecular Weight
556.100000
Exact Mass
555.155882
InChI
InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3
InChIKey
YVIFQUJDZSAFKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
147.95
TPSA
54.46
LogP / Solubility
WLOGP
7.08
MLOGP
6.27
XLogP3
6.5
Consensus LogP
6.62
Log S (ESOL)
-7.69
Class (ESOL)
Insoluble
Log S (Ali)
-9.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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