2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-(3-methylbenzyl)-4,6-difluoro-1H-benzo[d]imidazole

ID: ALA558903

PubChem CID: 42646078

Max Phase: Preclinical

Molecular Formula: C23H17F2N5

Molecular Weight: 401.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cn2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)c1

Standard InChI:  InChI=1S/C23H17F2N5/c1-15-3-2-4-16(9-15)12-29-21-11-18(24)10-20(25)22(21)28-23(29)17-5-7-19(8-6-17)30-14-26-13-27-30/h2-11,13-14H,12H2,1H3

Standard InChI Key:  YQSJVMDNIRISAU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA558903

   4,6-Difluoro-1-(m-tolylmethyl)-2-[4-(1,2,4-triazol-1-yl)phenyl]benzimidazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.42

Molecular Weight (Monoisotopic): 401.1452

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.60

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -2.15

References

1. Jadhav GR, Shaikh MU, Kale RP, Shiradkar MR, Gill CH..  (2009)  SAR study of clubbed [1,2,4]-triazolyl with fluorobenzimidazoles as antimicrobial and antituberculosis agents.,  44  (7): [PMID:19150154] [10.1016/j.ejmech.2008.12.001]

Source

Source(1):

• Scientific Literature