1-((1H-Benzo[d]1,2,3-triazol-1-yl)methyl)-3-((6-tertbutyl-2H-chromen-2-one-4-yl)methyl)benzimidazolium chloride

ID: ALA3759697

PubChem CID: 127028661

Max Phase: Preclinical

Molecular Formula: C28H26ClN5O2

Molecular Weight: 464.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2oc(=O)cc(C[n+]3cn(Cn4nnc5ccccc54)c4ccccc43)c2c1.[Cl-]

Standard InChI:  InChI=1S/C28H26N5O2.ClH/c1-28(2,3)20-12-13-26-21(15-20)19(14-27(34)35-26)16-31-17-32(25-11-7-6-10-24(25)31)18-33-23-9-5-4-8-22(23)29-30-33;/h4-15,17H,16,18H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  YYHUCYBEXSQZQC-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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    7.6927   -3.2953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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M  CHG  2   5   1  36  -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: 464.55

Molecular Weight (Monoisotopic): 464.2081

AlogP: 4.63

#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: 1.81

CX LogD: 1.81

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -0.96

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