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CAS 169901-27-3 DC-1 molecular structure lightbox
CAS RN: 169901-27-3

DC-1

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  • Product code: starshine_CAS169901-27-3
  • Purity/Analytical Methods: >99.0%
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169901-27-3 / N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-(3-sulfanylpropanoylamino)-1H-indole-2-carboxamide

Standard CAS: 169901-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169901-27-3
Multi CAS
No
Molecular Formula
C34H28ClN5O4S
Molecular Weight
638.100000
Exact Mass
637.155053
SMILES
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)O)CCl
InChI
InChI=1S/C34H28ClN5O4S/c35-16-20-17-40(29-15-30(41)23-3-1-2-4-24(23)32(20)29)34(44)28-14-19-12-22(6-8-26(19)39-28)37-33(43)27-13-18-11-21(5-7-25(18)38-27)36-31(42)9-10-45/h1-8,11-15,20,38-39,41,45H,9-10,16-17H2,(H,36,42)(H,37,43)/t20-/m1/s1
InChIKey
ZASLXALGERLDLT-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
28
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
6
Molar refractivity
182.4
TPSA
130.32

LogP / Solubility

WLOGP
7
MLOGP
6.21
XLogP3
5.4
Consensus LogP
6.2
Log S (ESOL)
-8.21
Class (ESOL)
Insoluble
Log S (Ali)
-9.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.46
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)
-1.64

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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