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

ID: ALA4538507

Chembl Id: CHEMBL4538507

PubChem CID: 155548865

Max Phase: Preclinical

Molecular Formula: C30H21FN4O

Molecular Weight: 472.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1

Standard InChI:  InChI=1S/C30H21FN4O/c1-20-8-7-9-22(18-20)30(36)35-27-13-6-5-12-26(27)32-29(35)25-19-34(24-10-3-2-4-11-24)33-28(25)21-14-16-23(31)17-15-21/h2-19H,1H3

Standard InChI Key:  MCYFUVYHIRJHAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4538507

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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: 472.52

Molecular Weight (Monoisotopic): 472.1699

AlogP: 6.69

#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: 7.23

CX LogD: 7.23

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.53

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