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

ID: ALA4474182

PubChem CID: 155536902

Max Phase: Preclinical

Molecular Formula: C35H30Cl2N4O9S

Molecular Weight: 753.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C35H30Cl2N4O9S/c1-20-27(28-17-25(50-3)12-15-31(28)40(20)35(44)22-6-8-23(36)9-7-22)19-33(42)38-30(16-21-4-10-24(49-2)11-5-21)34(43)39-51(47,48)26-13-14-29(37)32(18-26)41(45)46/h4-15,17-18,30H,16,19H2,1-3H3,(H,38,42)(H,39,43)/t30-/m0/s1

Standard InChI Key:  NGGFVPGKKWDDJV-PMERELPUSA-N

Molfile:  

 
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M  CHG  2  49   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4474182

   ---

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: 753.62

Molecular Weight (Monoisotopic): 752.1111

AlogP: 5.65

#Rotatable Bonds: 12

Polar Surface Area: 175.94

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.01

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -1.13

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