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

ID: ALA4579677

Chembl Id: CHEMBL4579677

PubChem CID: 155565498

Max Phase: Preclinical

Molecular Formula: C31H21F3N4O

Molecular Weight: 522.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C31H21F3N4O/c1-20-9-5-6-12-24(20)30(39)38-27-14-8-7-13-26(27)35-29(38)25-19-37(23-10-3-2-4-11-23)36-28(25)21-15-17-22(18-16-21)31(32,33)34/h2-19H,1H3

Standard InChI Key:  ZGHSCLFUENVUCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4579677

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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: 522.53

Molecular Weight (Monoisotopic): 522.1667

AlogP: 7.57

#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: 7.97

CX LogD: 7.97

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.36

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