ID: ALA457700
Chembl Id: CHEMBL457700
PubChem CID: 135827898
Max Phase: Preclinical
Molecular Formula: C15H15N3OS
Molecular Weight: 285.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C15H15N3OS/c1-11-4-2-3-5-14(11)17-15(20)18-16-10-12-6-8-13(19)9-7-12/h2-10,19H,1H3,(H2,17,18,20)/b16-10+
Standard InChI Key: KKEYYQRJKXNWEE-MHWRWJLKSA-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: 285.37 | Molecular Weight (Monoisotopic): 285.0936 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 2.53 | CX LogP: 4.12 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: -1.79 |
| 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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