4-Benzoyl-N-(1-benzyl-3-cyano-4,5-diphenyl-1H-pyrrol-2-yl)benzamide

ID: ALA4126112

Chembl Id: CHEMBL4126112

PubChem CID: 145962101

Max Phase: Preclinical

Molecular Formula: C38H27N3O2

Molecular Weight: 557.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccc(C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C38H27N3O2/c39-25-33-34(28-15-7-2-8-16-28)35(29-17-9-3-10-18-29)41(26-27-13-5-1-6-14-27)37(33)40-38(43)32-23-21-31(22-24-32)36(42)30-19-11-4-12-20-30/h1-24H,26H2,(H,40,43)

Standard InChI Key:  SIOUJUIRERWJEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4126112

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 557.65

Molecular Weight (Monoisotopic): 557.2103

AlogP: 8.23

#Rotatable Bonds: 8

Polar Surface Area: 74.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.83

CX Basic pKa: ┄

CX LogP: 8.71

CX LogD: 8.71

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -0.81

References

1. McGeary RP, Tan DTC, Selleck C, Monteiro Pedroso M, Sidjabat HE, Schenk G..  (2017)  Structure-activity relationship study and optimisation of 2-aminopyrrole-1-benzyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile as a broad spectrum metallo-β-lactamase inhibitor.,  137  [PMID:28614759] [10.1016/j.ejmech.2017.05.061]

Source

Source(1):

• Scientific Literature