![CAS 1345681-72-2 Benzamide, N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-9-methyl-3H-benz[e]indol-3-yl]carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-(methoxymethoxy)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345681-72-2.gif)
CAS RN: 1345681-72-2
Benzamide, N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-9-methyl-3H-benz[e]indol-3-yl]carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-(methoxymethoxy)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251208 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS1345681-72-2
- Purity/Analytical Methods: >99.0%
1345681-72-2 / N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-(methoxymethoxy)benzamide
Basic Information
CAS
1345681-72-2
Multi CAS
No
Molecular Formula
C31H27ClN4O5
Molecular Weight
571.000000
Exact Mass
570.166998
SMILES
CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)OCOC)CCl)O
InChI
InChI=1S/C31H27ClN4O5/c1-18-4-3-5-23-26(37)12-25-29(28(18)23)20(13-32)14-36(25)31(39)24-16-35-15-21(8-11-27(35)34-24)33-30(38)19-6-9-22(10-7-19)41-17-40-2/h3-12,15-16,20,37H,13-14,17H2,1-2H3,(H,33,38)/t20-/m1/s1
InChIKey
QOQUVRIVMFOCQT-HXUWFJFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
25
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
157.58
TPSA
105.4
LogP / Solubility
WLOGP
5.72
MLOGP
5.08
XLogP3
5.5
Consensus LogP
5.43
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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