ID: ALA5180763

Max Phase: Preclinical

Molecular Formula: C8H6ClN3OS2

Molecular Weight: 259.74

Representations

Canonical SMILES:  COc1cccc(/N=c2\ssnc2Cl)n1

Standard InChI:  InChI=1S/C8H6ClN3OS2/c1-13-6-4-2-3-5(10-6)11-8-7(9)12-15-14-8/h2-4H,1H3/b11-8-

Standard InChI Key:  QZUQIQCHLLXFJS-FLIBITNWSA-N

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

Properties

Molecular Weight: 259.74

Molecular Weight (Monoisotopic): 258.9641

AlogP: 2.49

#Rotatable Bonds: 2

Polar Surface Area: 47.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.17

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -1.29

References

1. Laitinen T, Meili T, Koyioni M, Koutentis PA, Poso A, Hofmann-Lehmann R, Asquith CRM..  (2022)  Synthesis and evaluation of 1,2,3-dithiazole inhibitors of the nucleocapsid protein of feline immunodeficiency virus (FIV) as a model for HIV infection.,  68  [PMID:35653871] [10.1016/j.bmc.2022.116834]

Source

Source(1):

• Scientific Literature