CAS RN: 177469-96-4
Unii-Q70OH404hr
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260510 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS177469-96-4
- Purity/Analytical Methods: >99.0%
177469-96-4 / (2S)-2-cyclopentyl-2-[3-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
Basic Information
CAS
177469-96-4
Multi CAS
No
Molecular Formula
C35H37N3O2
Molecular Weight
531.700000
Exact Mass
531.288577
SMILES
CC1=CC(=NC2=C1C3=CC=CC=C3N2CC4=CC(=CC=C4)[C@H](C5CCCC5)C(=O)N[C@@H](CO)C6=CC=CC=C6)C
InChI
InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1
InChIKey
AMNXBQPRODZJQR-DITALETJSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
25
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
161.37
TPSA
67.15
LogP / Solubility
WLOGP
6.98
MLOGP
6.18
XLogP3
7.3
Consensus LogP
6.82
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
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)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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