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

ID: ALA4518971

PubChem CID: 155541624

Max Phase: Preclinical

Molecular Formula: C41H34Cl2N4O9S

Molecular Weight: 829.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C41H34Cl2N4O9S/c1-25-33(34-21-31(55-2)16-19-37(34)46(25)41(50)28-10-12-29(42)13-11-28)23-39(48)44-36(20-26-8-14-30(15-9-26)56-24-27-6-4-3-5-7-27)40(49)45-57(53,54)32-17-18-35(43)38(22-32)47(51)52/h3-19,21-22,36H,20,23-24H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1

Standard InChI Key:  IRLGIUOSTUHXBH-BHVANESWSA-N

Molfile:  

 
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M  CHG  2  49   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4518971

   ---

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: 829.72

Molecular Weight (Monoisotopic): 828.1424

AlogP: 7.22

#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: 7.55

CX LogD: 6.61

Aromatic Rings: 6

Heavy Atoms: 57

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