CAS RN: 2169272-46-0
KDM2A/7A-IN-1
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250529 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2169272-46-0
- Purity/Analytical Methods: >99.0%
2169272-46-0 / (2S,3S)-1-acetyl-3-phenyl-2-[5-(7-pyrrolidin-1-ylheptyl)-3-pyridinyl]-2H-indole-3-carbonitrile
Basic Information
CAS
2169272-46-0
Multi CAS
No
Molecular Formula
C33H38N4O
Molecular Weight
506.700000
Exact Mass
506.304562
SMILES
CC(=O)N1[C@H]([C@](C2=CC=CC=C21)(C#N)C3=CC=CC=C3)C4=CN=CC(=C4)CCCCCCCN5CCCC5
InChI
InChI=1S/C33H38N4O/c1-26(38)37-31-18-10-9-17-30(31)33(25-34,29-15-7-5-8-16-29)32(37)28-22-27(23-35-24-28)14-6-3-2-4-11-19-36-20-12-13-21-36/h5,7-10,15-18,22-24,32H,2-4,6,11-14,19-21H2,1H3/t32-,33+/m0/s1
InChIKey
VJAWJBZGYNKPQV-JHOUSYSJSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
151.88
TPSA
60.23
LogP / Solubility
WLOGP
6.59
MLOGP
5.83
XLogP3
5.8
Consensus LogP
6.07
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
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)
-1.13
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
6
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