ID: ALA2298936

Max Phase: Preclinical

Molecular Formula: C13H10N2O3S

Molecular Weight: 274.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)C1C(=O)NC(=S)NC1=O

Standard InChI:  InChI=1S/C13H10N2O3S/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)14-13(19)15-12(10)18/h1-7,10H,(H2,14,15,17,18,19)/b7-6+

Standard InChI Key:  GLTJCKKZZLKRAJ-VOTSOKGWSA-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: 274.30

Molecular Weight (Monoisotopic): 274.0412

AlogP: 0.42

#Rotatable Bonds: 3

Polar Surface Area: 75.27

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.57

CX Basic pKa:

CX LogP: 2.04

CX LogD: -0.06

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: -0.21

References

1. Dhorajiya BD, Bhakhar BS, Dholakiya BZ.  (2013)  Synthesis, characterization, solvatochromic properties, and antimicrobial evaluation of 5-acetyl-2-thioxo-dihydro-pyrimidine-4,6-dione-based chalcones,  22  (9): [10.1007/s00044-012-0395-1]

Source

Source(1):

• Scientific Literature