ID: ALA2261482

Max Phase: Preclinical

Molecular Formula: C10H10N4OS

Molecular Weight: 234.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nn1c(S)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C10H10N4OS/c1-7(15)13-14-9(11-12-10(14)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,16)(H,13,15)

Standard InChI Key:  ATVOQPHGSUHTKQ-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 234.28

Molecular Weight (Monoisotopic): 234.0575

AlogP: 1.32

#Rotatable Bonds: 2

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa: 0.78

CX LogP: 0.44

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -1.73

References

1. Sahoo PK, Sharma R, Pattanayak P.  (2010)  Synthesis and evaluation of 4-amino-5-phenyl-4H-[1,2,4]-triazole-3-thiol derivatives as antimicrobial agents,  19  (2): [10.1007/s00044-009-9178-8]

Source

Source(1):

• Scientific Literature