ID: ALA2298927

Max Phase: Preclinical

Molecular Formula: C17H12N2O3S

Molecular Weight: 324.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc2ccccc2c1)C1C(=O)NC(=S)NC1=O

Standard InChI:  InChI=1S/C17H12N2O3S/c20-13(14-15(21)18-17(23)19-16(14)22)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9,14H,(H2,18,19,21,22,23)/b8-6+

Standard InChI Key:  OFPVIOVTTMWTNX-SOFGYWHQSA-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: 324.36

Molecular Weight (Monoisotopic): 324.0569

AlogP: 1.57

#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: -1.59

CX Basic pKa:

CX LogP: 3.03

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.19

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