ID: ALA2298932

Max Phase: Preclinical

Molecular Formula: C14H12N2O4S

Molecular Weight: 304.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)C2C(=O)NC(=S)NC2=O)cc1

Standard InChI:  InChI=1S/C14H12N2O4S/c1-20-9-5-2-8(3-6-9)4-7-10(17)11-12(18)15-14(21)16-13(11)19/h2-7,11H,1H3,(H2,15,16,18,19,21)/b7-4+

Standard InChI Key:  BZKSMVCTKWYXCN-QPJJXVBHSA-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: 304.33

Molecular Weight (Monoisotopic): 304.0518

AlogP: 0.42

#Rotatable Bonds: 4

Polar Surface Area: 84.50

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.55

CX Basic pKa:

CX LogP: 1.88

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.48

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