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

ID: ALA4528502

PubChem CID: 155545070

Max Phase: Preclinical

Molecular Formula: C35H31BrClN3O7S

Molecular Weight: 753.07

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(Br)cc2)cc1

Standard InChI:  InChI=1S/C35H31BrClN3O7S/c1-21-29(30-19-27(47-3)14-17-32(30)40(21)35(43)23-6-10-25(37)11-7-23)20-33(41)38-31(18-22-4-12-26(46-2)13-5-22)34(42)39-48(44,45)28-15-8-24(36)9-16-28/h4-17,19,31H,18,20H2,1-3H3,(H,38,41)(H,39,42)/t31-/m0/s1

Standard InChI Key:  RZKJOQAWHWBDFI-HKBQPEDESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528502

   ---

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: 753.07

Molecular Weight (Monoisotopic): 751.0755

AlogP: 5.85

#Rotatable Bonds: 11

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.03

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 5.11

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -0.89

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