1,3-dimethyl-2-(2-oxopropylthio)-4,5-diphenyl-1H-imidazol-3-ium

ID: ALA5290263

Chembl Id: CHEMBL5290263

Max Phase: Preclinical

Molecular Formula: C20H21N2OS+

Molecular Weight: 337.47

Names and Identifiers

Canonical SMILES:  CC(=O)CSc1n(C)c(-c2ccccc2)c(-c2ccccc2)[n+]1C

Standard InChI:  InChI=1S/C20H21N2OS/c1-15(23)14-24-20-21(2)18(16-10-6-4-7-11-16)19(22(20)3)17-12-8-5-9-13-17/h4-13H,14H2,1-3H3/q+1

Standard InChI Key:  WZGYLAYXBGODOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290263

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.47

Molecular Weight (Monoisotopic): 337.1369

AlogP: 3.86

#Rotatable Bonds: 5

Polar Surface Area: 25.88

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -0.39

References

1. Al-Horani RA, Kar S..  (2020)  Factor XIIIa inhibitors as potential novel drugs for venous thromboembolism.,  200  [PMID:32502864] [10.1016/j.ejmech.2020.112442]

Source

Source(1):

• Scientific Literature