ID: ALA2391234

Max Phase: Preclinical

Molecular Formula: C14H12IN3

Molecular Weight: 349.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  Ic1ccc(NCc2nc3ccccc3[nH]2)cc1

Standard InChI:  InChI=1S/C14H12IN3/c15-10-5-7-11(8-6-10)16-9-14-17-12-3-1-2-4-13(12)18-14/h1-8,16H,9H2,(H,17,18)

Standard InChI Key:  QHMLCJJEPMHNRI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 349.18

Molecular Weight (Monoisotopic): 349.0076

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa: 5.05

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -2.00

References

1. Zhang HZ, Damu GL, Cai GX, Zhou CH..  (2013)  Design, synthesis and antimicrobial evaluation of novel benzimidazole type of Fluconazole analogues and their synergistic effects with Chloromycin, Norfloxacin and Fluconazole.,  64  [PMID:23644216] [10.1016/j.ejmech.2013.03.049]

Source

Source(1):

• Scientific Literature