ID: ALA5204064

Max Phase: Preclinical

Molecular Formula: C12H9N3O2S2

Molecular Weight: 291.36

Representations

Canonical SMILES:  COc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1

Standard InChI:  InChI=1S/C12H9N3O2S2/c1-17-11-14-15-12(19-11)18-10(16)9-6-7-4-2-3-5-8(7)13-9/h2-6,13H,1H3

Standard InChI Key:  HYIUKWUUXPIGPN-UHFFFAOYSA-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: 291.36

Molecular Weight (Monoisotopic): 291.0136

AlogP: 2.96

#Rotatable Bonds: 3

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -1.34

References

1. Pillaiyar T, Flury P, Krüger N, Su H, Schäkel L, Barbosa Da Silva E, Eppler O, Kronenberger T, Nie T, Luedtke S, Rocha C, Sylvester K, Petry MRI, McKerrow JH, Poso A, Pöhlmann S, Gütschow M, O'Donoghue AJ, Xu Y, Müller CE, Laufer SA..  (2022)  Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.,  65  (13.0): [PMID:35709506] [10.1021/acs.jmedchem.2c00636]

Source

Source(1):

• Scientific Literature