ID: ALA2298930

Max Phase: Preclinical

Molecular Formula: C13H9N3O5S

Molecular Weight: 319.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=S)NC1=O

Standard InChI:  InChI=1S/C13H9N3O5S/c17-9(10-11(18)14-13(22)15-12(10)19)6-3-7-1-4-8(5-2-7)16(20)21/h1-6,10H,(H2,14,15,18,19,22)/b6-3+

Standard InChI Key:  IWBUOUMNVHFWRB-ZZXKWVIFSA-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: 319.30

Molecular Weight (Monoisotopic): 319.0263

AlogP: 0.32

#Rotatable Bonds: 4

Polar Surface Area: 118.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.67

CX Basic pKa:

CX LogP: 1.98

CX LogD: -0.12

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.27

Np Likeness Score: -0.64

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