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CAS 615538-51-7 DC0-NH2 molecular structure lightbox
CAS RN: 615538-51-7

DC0-NH2

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  • Product code: starshine_CAS615538-51-7
  • Purity/Analytical Methods: >99.0%
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615538-51-7 / 5-amino-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

Standard CAS: 615538-51-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
615538-51-7
Multi CAS
Yes
Molecular Formula
C31H24CLN5O3
Molecular Weight
550.000000
Exact Mass
549.156767
InChI
InChI=1S/C31H24ClN5O3/c32-14-18-15-37(27-13-28(38)21-3-1-2-4-22(21)29(18)27)31(40)26-12-17-10-20(6-8-24(17)36-26)34-30(39)25-11-16-9-19(33)5-7-23(16)35-25/h1-13,18,35-36,38H,14-15,33H2,(H,34,39)/t18-/m1/s1
InChIKey
PANFWPQOVGEWSD-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
28
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
5
Molar refractivity
159.71
TPSA
127.24

LogP / Solubility

WLOGP
6.33
MLOGP
5.61
XLogP3
5.3
Consensus LogP
5.75
Log S (ESOL)
-7.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
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)
-1.58

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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