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

ID: ALA4474774

PubChem CID: 155537202

Max Phase: Preclinical

Molecular Formula: C45H36Cl2N4O9S

Molecular Weight: 879.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc4ccccc34)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C45H36Cl2N4O9S/c1-27-37(38-23-34(59-2)18-21-41(38)50(27)45(54)30-12-14-32(46)15-13-30)25-43(52)48-40(44(53)49-61(57,58)35-19-20-39(47)42(24-35)51(55)56)22-28-10-16-33(17-11-28)60-26-31-8-5-7-29-6-3-4-9-36(29)31/h3-21,23-24,40H,22,25-26H2,1-2H3,(H,48,52)(H,49,53)/t40-/m0/s1

Standard InChI Key:  JLMXZEINPTUISX-FAIXQHPJSA-N

Molfile:  

 
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M  CHG  2  49   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4474774

   ---

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: 879.77

Molecular Weight (Monoisotopic): 878.1580

AlogP: 8.37

#Rotatable Bonds: 14

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: 8.54

CX LogD: 7.60

Aromatic Rings: 7

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: -1.11

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