ID: ALA5172680

Max Phase: Preclinical

Molecular Formula: C7H3ClN4O2S2

Molecular Weight: 274.71

Representations

Canonical SMILES:  O=[N+]([O-])c1cccnc1/N=c1\ssnc1Cl

Standard InChI:  InChI=1S/C7H3ClN4O2S2/c8-5-7(15-16-11-5)10-6-4(12(13)14)2-1-3-9-6/h1-3H/b10-7-

Standard InChI Key:  LXTFBAHFJNUZLW-YFHOEESVSA-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: 274.71

Molecular Weight (Monoisotopic): 273.9386

AlogP: 2.39

#Rotatable Bonds: 2

Polar Surface Area: 81.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.32

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: -1.58

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