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

ID: ALA4549139

PubChem CID: 155548831

Max Phase: Preclinical

Molecular Formula: C34H27BrCl2N4O8S

Molecular Weight: 802.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C34H27BrCl2N4O8S/c1-19-26(27-16-24(49-2)11-14-30(27)40(19)34(44)21-5-9-23(36)10-6-21)18-32(42)38-29(15-20-3-7-22(35)8-4-20)33(43)39-50(47,48)25-12-13-28(37)31(17-25)41(45)46/h3-14,16-17,29H,15,18H2,1-2H3,(H,38,42)(H,39,43)/t29-/m0/s1

Standard InChI Key:  MTKQDWIWENEQLX-LJAQVGFWSA-N

Molfile:  

 
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M  CHG  2  47   1  48  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4549139

   ---

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: 802.49

Molecular Weight (Monoisotopic): 800.0110

AlogP: 6.40

#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: 6.75

CX LogD: 5.81

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -1.22

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