ID: ALA2298933

Max Phase: Preclinical

Molecular Formula: C15H14N2O5S

Molecular Weight: 334.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)C2C(=O)NC(=S)NC2=O)cc1OC

Standard InChI:  InChI=1S/C15H14N2O5S/c1-21-10-6-4-8(7-11(10)22-2)3-5-9(18)12-13(19)16-15(23)17-14(12)20/h3-7,12H,1-2H3,(H2,16,17,19,20,23)/b5-3+

Standard InChI Key:  PYOFLFMVKCNFQG-HWKANZROSA-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: 334.35

Molecular Weight (Monoisotopic): 334.0623

AlogP: 0.43

#Rotatable Bonds: 5

Polar Surface Area: 93.73

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.57

CX Basic pKa:

CX LogP: 1.73

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.10

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