ID: ALA502472
Chembl Id: CHEMBL502472
PubChem CID: 136045858
Max Phase: Preclinical
Molecular Formula: C14H13N3O2S
Molecular Weight: 287.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(/C=N/NC(=S)Nc2cccc(O)c2)cc1
Standard InChI: InChI=1S/C14H13N3O2S/c18-12-6-4-10(5-7-12)9-15-17-14(20)16-11-2-1-3-13(19)8-11/h1-9,18-19H,(H2,16,17,20)/b15-9+
Standard InChI Key: SVLQSLCJOVGEJJ-OQLLNIDSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 287.34 | Molecular Weight (Monoisotopic): 287.0728 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.88 | CX Basic pKa: 2.18 | CX LogP: 3.30 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.40 | Np Likeness Score: -1.47 |
| 1. Krishnan K, Prathiba K, Jayaprakash V, Basu A, Mishra N, Zhou B, Hu S, Yen Y.. (2008) Synthesis and ribonucleotide reductase inhibitory activity of thiosemicarbazones., 18 (23): [PMID:18976907] [10.1016/j.bmcl.2008.09.097] |
| 2. Moorthy NSHN, Cerqueira NMFSA, Ramos MJ, Fernandes PA. (2012) QSAR and pharmacophore analysis of thiosemicarbazone derivatives as ribonucleotide reductase inhibitors, 21 (6): [10.1007/s00044-011-9580-x] |
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