1-((1H-benzo[d]1,2,3-triazol-1-yl)methyl)-1Hbenzo[d]imidazole

ID: ALA3758357

Cas Number: 124337-36-6

PubChem CID: 639433

Max Phase: Preclinical

Molecular Formula: C14H11N5

Molecular Weight: 249.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)ncn2Cn1nnc2ccccc21

Standard InChI:  InChI=1S/C14H11N5/c1-3-7-13-11(5-1)15-9-18(13)10-19-14-8-4-2-6-12(14)16-17-19/h1-9H,10H2

Standard InChI Key:  ADSRABCOOMJJBA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165   -1.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -2.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -4.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -6.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -6.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  3  9  2  0
  4  6  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 15 16  2  0
 10 11  1  0
  2 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3758357

   1-(1H-benzimidazol-1-ylmethyl)-1H-1,2,3-benzotriazole

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: 249.28

Molecular Weight (Monoisotopic): 249.1014

AlogP: 2.29

#Rotatable Bonds: 2

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: 5.13

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.55

Np Likeness Score: -1.95

References

1. Karataş MO, Uslu H, Alıcı B, Gökçe B, Gencer N, Arslan O, Arslan NB, Özdemir N..  (2016)  Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors: Synthesis, characterization and molecular docking studies.,  24  (6): [PMID:26879855] [10.1016/j.bmc.2016.02.012]

Source

Source(1):

• Scientific Literature