(S)-2-(2-(1-([1,1'-Biphenyl]-4-yl)-5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-((4-chloro-3-nitrophenyl)sulfonyl)-3-phenylpropanamide

ID: ALA4060912

PubChem CID: 137635896

Max Phase: Preclinical

Molecular Formula: C39H33ClN4O7S

Molecular Weight: 737.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C39H33ClN4O7S/c1-25-32(33-22-30(51-2)17-20-36(33)43(25)29-15-13-28(14-16-29)27-11-7-4-8-12-27)24-38(45)41-35(21-26-9-5-3-6-10-26)39(46)42-52(49,50)31-18-19-34(40)37(23-31)44(47)48/h3-20,22-23,35H,21,24H2,1-2H3,(H,41,45)(H,42,46)/t35-/m0/s1

Standard InChI Key:  BGVWDINPRHXDRI-DHUJRADRSA-N

Molfile:  

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M  CHG  2  49   1  51  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4060912

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 737.23

Molecular Weight (Monoisotopic): 736.1758

AlogP: 6.95

#Rotatable Bonds: 12

Polar Surface Area: 149.64

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.01

CX Basic pKa: ┄

CX LogP: 7.74

CX LogD: 6.79

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -1.11

References

1. Xu G, Liu T, Zhou Y, Yang X, Fang H..  (2017)  1-Phenyl-1H-indole derivatives as a new class of Bcl-2/Mcl-1 dual inhibitors: Design, synthesis, and preliminary biological evaluation.,  25  (20): [PMID:28866374] [10.1016/j.bmc.2017.08.024]

Source

Source(1):

• Scientific Literature