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ID: ALA2298928
Max Phase: Preclinical
Molecular Formula: C13H9ClN2O3S
Molecular Weight: 308.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O
Standard InChI: InChI=1S/C13H9ClN2O3S/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,10H,(H2,15,16,18,19,20)/b6-3+
Standard InChI Key: BJIGVNDWTNLRCL-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: 308.75 | Molecular Weight (Monoisotopic): 308.0022 | AlogP: 1.07 | #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: -1.58 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: -0.47 |
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] |
