N-(1-Benzyl-3-cyano-4,5-diphenyl-1H-pyrrol-2-yl)-4-nitrobenzamide

ID: ALA4128183

Chembl Id: CHEMBL4128183

PubChem CID: 145961528

Max Phase: Preclinical

Molecular Formula: C31H22N4O3

Molecular Weight: 498.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H22N4O3/c32-20-27-28(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(21-22-10-4-1-5-11-22)30(27)33-31(36)25-16-18-26(19-17-25)35(37)38/h1-19H,21H2,(H,33,36)

Standard InChI Key:  KNBBUGPKQLWZBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4128183

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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: 498.54

Molecular Weight (Monoisotopic): 498.1692

AlogP: 6.90

#Rotatable Bonds: 7

Polar Surface Area: 100.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.87

CX Basic pKa: ┄

CX LogP: 7.19

CX LogD: 7.19

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.17

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