ID: ALA4576828

Max Phase: Preclinical

Molecular Formula: C9H5ClN2OS3

Molecular Weight: 288.81

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C9H5ClN2OS3/c10-6-3-1-5(2-4-6)7(13)11-8-12-9(14)16-15-8/h1-4H,(H,11,12,13,14)

Standard InChI Key:  VZAYQLZISZPNJY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.81

Molecular Weight (Monoisotopic): 287.9253

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -1.60

References

1. Pathania S, Narang RK, Rawal RK..  (2019)  Role of sulphur-heterocycles in medicinal chemistry: An update.,  180  [PMID:31330449] [10.1016/j.ejmech.2019.07.043]

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL