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

ID: ALA4457694

Chembl Id: CHEMBL4457694

PubChem CID: 155526136

Max Phase: Preclinical

Molecular Formula: C30H18ClF3N4O

Molecular Weight: 542.95

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H18ClF3N4O/c31-22-16-12-20(13-17-22)29(39)38-26-9-5-4-8-25(26)35-28(38)24-18-37(23-6-2-1-3-7-23)36-27(24)19-10-14-21(15-11-19)30(32,33)34/h1-18H

Standard InChI Key:  YDRZUHFLQMRNQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457694

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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: 542.95

Molecular Weight (Monoisotopic): 542.1121

AlogP: 7.92

#Rotatable Bonds: 4

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.09

CX LogP: 8.06

CX LogD: 8.06

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.44

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