ID: ALA457927
Chembl Id: CHEMBL457927
PubChem CID: 136045856
Max Phase: Preclinical
Molecular Formula: C14H12N4O3S
Molecular Weight: 316.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C14H12N4O3S/c19-13-7-1-10(2-8-13)9-15-17-14(22)16-11-3-5-12(6-4-11)18(20)21/h1-9,19H,(H2,16,17,22)/b15-9+
Standard InChI Key: LBXVGCZRBPVBFK-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: 316.34 | Molecular Weight (Monoisotopic): 316.0630 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 1.76 | CX LogP: 3.54 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -1.88 |
| 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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