ID: ALA2298937

Max Phase: Preclinical

Molecular Formula: C13H10N2O4S

Molecular Weight: 290.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1O)C1C(=O)NC(=S)NC1=O

Standard InChI:  InChI=1S/C13H10N2O4S/c16-8-4-2-1-3-7(8)5-6-9(17)10-11(18)14-13(20)15-12(10)19/h1-6,10,16H,(H2,14,15,18,19,20)/b6-5+

Standard InChI Key:  BUCBSWXVEPBWPO-AATRIKPKSA-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: 290.30

Molecular Weight (Monoisotopic): 290.0361

AlogP: 0.12

#Rotatable Bonds: 3

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.64

CX Basic pKa:

CX LogP: 1.74

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.42

Np Likeness Score: -0.03

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