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

ID: ALA4528136

PubChem CID: 155545489

Max Phase: Preclinical

Molecular Formula: C42H36Cl2N4O10S

Molecular Weight: 859.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(COc2ccc(C[C@H](NC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1

Standard InChI:  InChI=1S/C42H36Cl2N4O10S/c1-25-34(35-21-32(57-3)15-18-38(35)47(25)42(51)28-9-11-29(43)12-10-28)23-40(49)45-37(41(50)46-59(54,55)33-16-17-36(44)39(22-33)48(52)53)20-26-7-13-30(14-8-26)58-24-27-5-4-6-31(19-27)56-2/h4-19,21-22,37H,20,23-24H2,1-3H3,(H,45,49)(H,46,50)/t37-/m0/s1

Standard InChI Key:  BZCRBIPZABYMNB-QNGWXLTQSA-N

Molfile:  

 
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M  CHG  2  49   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4528136

   ---

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: 859.74

Molecular Weight (Monoisotopic): 858.1529

AlogP: 7.22

#Rotatable Bonds: 15

Polar Surface Area: 185.17

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.01

CX Basic pKa: ┄

CX LogP: 7.39

CX LogD: 6.45

Aromatic Rings: 6

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -1.10

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