1-((1H-Benzo[d]1,2,3-triazol-1-yl)methyl)-3-((7,8-dimethyl-2H-chromen-2-one-4-yl)methyl)benzimidazolium chloride

ID: ALA3759001

PubChem CID: 127028660

Max Phase: Preclinical

Molecular Formula: C26H22ClN5O2

Molecular Weight: 436.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(C[n+]3cn(Cn4nnc5ccccc54)c4ccccc43)cc(=O)oc2c1C.[Cl-]

Standard InChI:  InChI=1S/C26H22N5O2.ClH/c1-17-11-12-20-19(13-25(32)33-26(20)18(17)2)14-29-15-30(24-10-6-5-9-23(24)29)16-31-22-8-4-3-7-21(22)27-28-31;/h3-13,15H,14,16H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  WYBLSXBQQBAYBU-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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    6.3926   -2.5477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  CHG  2   2   1  34  -1
M  END

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: 436.50

Molecular Weight (Monoisotopic): 436.1768

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 69.73

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.33

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.91

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