(S)-N-((4-chloro-3-nitrophenyl)sulfonyl)-2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-3-phenylpropanamide

ID: ALA4533879

PubChem CID: 155546898

Max Phase: Preclinical

Molecular Formula: C34H28Cl2N4O8S

Molecular Weight: 723.59

Molecule Type: Unknown

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)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C34H28Cl2N4O8S/c1-20-26(27-17-24(48-2)12-15-30(27)39(20)34(43)22-8-10-23(35)11-9-22)19-32(41)37-29(16-21-6-4-3-5-7-21)33(42)38-49(46,47)25-13-14-28(36)31(18-25)40(44)45/h3-15,17-18,29H,16,19H2,1-2H3,(H,37,41)(H,38,42)/t29-/m0/s1

Standard InChI Key:  OADBVLQLJFFNNG-LJAQVGFWSA-N

Molfile:  

 
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M  CHG  2  47   1  48  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4533879

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 723.59

Molecular Weight (Monoisotopic): 722.1005

AlogP: 5.64

#Rotatable Bonds: 11

Polar Surface Area: 166.71

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.01

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 5.04

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -1.19

References

1. Chen C, Nie Y, Xu G, Yang X, Fang H, Hou X..  (2019)  Design, synthesis and preliminary bioactivity studies of indomethacin derivatives as Bcl-2/Mcl-1 dual inhibitors.,  27  (13): [PMID:31079964] [10.1016/j.bmc.2019.05.003]

Source

Source(1):

• Scientific Literature