(4-chlorophenyl)(2-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-1-yl)methanone

ID: ALA4542719

Chembl Id: CHEMBL4542719

PubChem CID: 155551767

Max Phase: Preclinical

Molecular Formula: C29H18ClFN4O

Molecular Weight: 492.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C29H18ClFN4O/c30-21-14-10-20(11-15-21)29(36)35-26-9-5-4-8-25(26)32-28(35)24-18-34(23-6-2-1-3-7-23)33-27(24)19-12-16-22(31)17-13-19/h1-18H

Standard InChI Key:  SWELKAFNCCOURT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542719

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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: 492.94

Molecular Weight (Monoisotopic): 492.1153

AlogP: 7.04

#Rotatable Bonds: 4

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.11

CX LogP: 7.32

CX LogD: 7.32

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.52

References

1. Wang YT, Shi TQ, Fu J, Zhu HL..  (2019)  Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination.,  171  [PMID:30925337] [10.1016/j.ejmech.2019.03.026]

Source

Source(1):

• Scientific Literature