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ID: ALA2298935
Max Phase: Preclinical
Molecular Formula: C13H10N2O4S
Molecular Weight: 290.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)C1C(=O)NC(=S)NC1=O
Standard InChI: InChI=1S/C13H10N2O4S/c16-8-4-1-7(2-5-8)3-6-9(17)10-11(18)14-13(20)15-12(10)19/h1-6,10,16H,(H2,14,15,18,19,20)/b6-3+
Standard InChI Key: OJTBDIDYKNEADA-ZZXKWVIFSA-N
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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: -1.54 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: 0.13 |
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] |
