CAS RN: 501666-85-9
DC1-SMe
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260416 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS501666-85-9
- Purity/Analytical Methods: >99.0%
501666-85-9 / N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(methyldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
Basic Information
CAS
501666-85-9
Multi CAS
Yes
Molecular Formula
C35H30CLN5O4S2
Molecular Weight
684.200000
Exact Mass
683.142775
InChI
InChI=1S/C35H30ClN5O4S2/c1-46-47-11-10-32(43)37-22-6-8-26-19(12-22)14-28(39-26)34(44)38-23-7-9-27-20(13-23)15-29(40-27)35(45)41-18-21(17-36)33-25-5-3-2-4-24(25)31(42)16-30(33)41/h2-9,12-16,21,39-40,42H,10-11,17-18H2,1H3,(H,37,43)(H,38,44)/t21-/m1/s1
InChIKey
TVEHPTDUSKNJAT-OAQYLSRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
28
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
5
Molar refractivity
194.52
TPSA
130.32
LogP / Solubility
WLOGP
8.08
MLOGP
7.17
XLogP3
5.8
Consensus LogP
7.02
Log S (ESOL)
-9.02
Class (ESOL)
Insoluble
Log S (Ali)
-11.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16
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
6.5
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