CAS RN: 1093100-40-3
B-Raf inhibitor 1
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.20250202 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1093100-40-3
- Purity/Analytical Methods: >99.0%
1093100-40-3 / 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine
B-Raf inhibitor 1 | Raf inhibitor 1 | 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
Basic Information
CAS
1093100-40-3
Multi CAS
No
Molecular Formula
C26H19ClN8
Molecular Weight
478.900000
Exact Mass
478.142120
SMILES
CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC=C(C=C3)Cl)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6
InChI
InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
InChIKey
KKVYYGGCHJGEFJ-UHFFFAOYSA-N
Synonyms
B-Raf inhibitor 1
Raf inhibitor 1
1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
CHEMBL1197798
N~1~-(4-Chlorophenyl)-6-Methyl-N~5~-[3-(7h-Purin-6-Yl)pyridin-2-Yl]isoquinoline-1,5-Diamine
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
31
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
139.41
TPSA
104.3
LogP / Solubility
WLOGP
6.41
MLOGP
5.68
XLogP3
5.6
Consensus LogP
5.9
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-8.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09
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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