![CAS 1311961-50-8 N-(8α,9S)-6′-Methoxycinchonan-9-yl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1311961-50-8.gif)
CAS RN: 1311961-50-8
N-(8α,9S)-6′-Methoxycinchonan-9-yl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea
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.20250413 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1311961-50-8
- Purity/Analytical Methods: >99.0%
1311961-50-8 / 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
Basic Information
CAS
1311961-50-8
Multi CAS
No
Molecular Formula
C41H54N4OS
Molecular Weight
651.000000
Exact Mass
650.401834
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNC(=S)N[C@H]([C@@H]4C[C@@H]5CCN4C[C@@H]5C=C)C6=C7C=C(C=CC7=NC=C6)OC)C
InChI
InChI=1S/C41H54N4OS/c1-7-27-24-45-20-16-29(27)22-36(45)38(32-15-19-42-35-13-11-31(46-6)23-33(32)35)44-39(47)43-25-40(4)17-8-18-41(5)34-12-9-28(26(2)3)21-30(34)10-14-37(40)41/h7,9,11-13,15,19,21,23,26-27,29,36-38H,1,8,10,14,16-18,20,22,24-25H2,2-6H3,(H2,43,44,47)/t27-,29-,36-,37-,38-,40-,41+/m0/s1
InChIKey
CBYOYRDTFFPIRX-ISPLZKDSSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
198.2
TPSA
49.42
LogP / Solubility
WLOGP
8.48
MLOGP
7.52
XLogP3
9.4
Consensus LogP
8.47
Log S (ESOL)
-8.94
Class (ESOL)
Insoluble
Log S (Ali)
-11.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.89
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)
-0.67
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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