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

ID: ALA4550391

Chembl Id: CHEMBL4550391

PubChem CID: 155554997

Max Phase: Preclinical

Molecular Formula: C30H19F3N4O

Molecular Weight: 508.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C30H19F3N4O/c31-30(32,33)22-17-15-20(16-18-22)27-24(19-36(35-27)23-11-5-2-6-12-23)28-34-25-13-7-8-14-26(25)37(28)29(38)21-9-3-1-4-10-21/h1-19H

Standard InChI Key:  UZCXALMLWYOKCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4550391

   ---

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: 508.50

Molecular Weight (Monoisotopic): 508.1511

AlogP: 7.26

#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: 7.46

CX LogD: 7.46

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.29

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