ID: ALA221061
Chembl Id: CHEMBL221061
PubChem CID: 6852538
Max Phase: Preclinical
Molecular Formula: C9H13N5S
Molecular Weight: 223.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\NC(=S)N(C)C)c1cnccn1
Standard InChI: InChI=1S/C9H13N5S/c1-7(8-6-10-4-5-11-8)12-13-9(15)14(2)3/h4-6H,1-3H3,(H,13,15)/b12-7+
Standard InChI Key: DHRWTXJFSSOZAA-KPKJPENVSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 223.31 | Molecular Weight (Monoisotopic): 223.0892 | AlogP: 0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.80 | CX Basic pKa: 0.04 | CX LogP: -0.09 | CX LogD: -0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: -2.01 |
| 1. Easmon J, Heinisch G, Holzer W, Rosenwirth B.. (1992) Novel thiosemicarbazones derived from formyl- and acyldiazines: synthesis, effects on cell proliferation, and synergism with antiviral agents., 35 (17): [PMID:1354751] [10.1021/jm00095a027] |
| 2. Kowol CR, Berger R, Eichinger R, Roller A, Jakupec MA, Schmidt PP, Arion VB, Keppler BK.. (2007) Gallium(III) and iron(III) complexes of alpha-N-heterocyclic thiosemicarbazones: synthesis, characterization, cytotoxicity, and interaction with ribonucleotide reductase., 50 (6): [PMID:17315858] [10.1021/jm0612618] |
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