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

ID: ALA554750

PubChem CID: 42646075

Max Phase: Preclinical

Molecular Formula: C22H14F3N5

Molecular Weight: 405.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(Cn2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)c1

Standard InChI:  InChI=1S/C22H14F3N5/c23-16-3-1-2-14(8-16)11-29-20-10-17(24)9-19(25)21(20)28-22(29)15-4-6-18(7-5-15)30-13-26-12-27-30/h1-10,12-13H,11H2

Standard InChI Key:  QVAQTKRWLKLHBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.0783   -4.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1912   -4.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -3.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA554750

   4,6-Difluoro-1-[(3-fluorophenyl)methyl]-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: 405.38

Molecular Weight (Monoisotopic): 405.1201

AlogP: 4.75

#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: 5.06

CX LogD: 5.06

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -2.19

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