CAS RN: 1313363-54-0
NVP-CGM097
Product Availability
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13 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260625 | 100mg | Out of stock | Inquiry | |
| Batchno.20250414 | 10mg | Out of stock | Inquiry | |
| Batchno.20251227 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20260326 | 25mg | Out of stock | Inquiry | |
| Batchno.20250610 | 2mg | In stock | Shanghai | Inquiry |
| Batchno.20250817 | 50mg | Out of stock | Inquiry | |
| Batchno.20251229 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1313363-54-0
- Purity/Analytical Methods: >99.0%
1313363-54-0 / (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
Basic Information
CAS
1313363-54-0
Multi CAS
No
Molecular Formula
C38H47ClN4O4
Molecular Weight
659.300000
Exact Mass
658.328584
SMILES
CC(C)OC1=C(C=C2CC(=O)N([C@H](C2=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C)OC
InChI
InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26?,31?,38-/m0/s1
InChIKey
CLRSLRWKONPSRQ-CPOWQTMSSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
187.91
TPSA
65.56
LogP / Solubility
WLOGP
6.58
MLOGP
5.85
XLogP3
6.5
Consensus LogP
6.31
Log S (ESOL)
-7.76
Class (ESOL)
Insoluble
Log S (Ali)
-9.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.49
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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