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

ID: ALA564540

PubChem CID: 42646576

Max Phase: Preclinical

Molecular Formula: C23H17F2N5

Molecular Weight: 401.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Cn1c(-c2ccc(-n3cncn3)cc2)nc2c(F)cc(F)cc21

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

Standard InChI Key:  XYYIGZGATLJHPB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.6078  -10.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6227  -12.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748  -13.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817  -13.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338  -13.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2788  -14.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4718  -14.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128  -14.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA564540

   4,6-Difluoro-1-(o-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: -2.08

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