ID: ALA2104737

Max Phase: Phase

Molecular Formula: C17H11ClN2O2S

Molecular Weight: 342.81

Molecule Type: Small molecule

Representations

Synonyms (2): WY-18,251 | WY-18251
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(O)Cc1sc2nc3ccccc3n2c1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)

Standard InChI Key:  PUYFLGQZLHVTHX-UHFFFAOYSA-N

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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.81

Molecular Weight (Monoisotopic): 342.0230

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 54.60

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.81

CX Basic pKa: 3.86

CX LogP: 3.74

CX LogD: 1.48

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.34

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. Bell SC, Wei PH..  (1976)  Syntheses of heterocylic fused thiazole acetic acids. 2.,  19  (4): [PMID:1263204] [10.1021/jm00226a016]

3. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• IMI-CARE SARS-CoV-2 Data