![CAS 1235865-76-5 Methyl 2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1235865-76-5.gif)
CAS RN: 1235865-76-5
Methyl 2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoate
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.20250908 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1235865-76-5
- Purity/Analytical Methods: >99.0%
1235865-76-5 / methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
Basic Information
CAS
1235865-76-5
Multi CAS
No
Molecular Formula
C34H37ClN4O3
Molecular Weight
585.100000
Exact Mass
584.255419
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)OC)OC5=CN=C6C(=C5)C=CN6)C
InChI
InChI=1S/C34H37ClN4O3/c1-34(2)12-10-25(30(20-34)23-4-6-26(35)7-5-23)22-38-14-16-39(17-15-38)27-8-9-29(33(40)41-3)31(19-27)42-28-18-24-11-13-36-32(24)37-21-28/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,36,37)
InChIKey
WTJICTJVHMECBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
168.61
TPSA
70.69
LogP / Solubility
WLOGP
7.58
MLOGP
6.72
XLogP3
6.7
Consensus LogP
7
Log S (ESOL)
-8.15
Class (ESOL)
Insoluble
Log S (Ali)
-9.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.6
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)
-0.91
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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