| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA330925
Max Phase: Preclinical
Molecular Formula: C11H15N5S
Molecular Weight: 249.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN/C(S)=N/N=C(\C)c1ccc(C)nn1
Standard InChI: InChI=1S/C11H15N5S/c1-4-7-12-11(17)16-14-9(3)10-6-5-8(2)13-15-10/h4-6H,1,7H2,2-3H3,(H2,12,16,17)/b14-9+
Standard InChI Key: GXRMZSWJXFXPON-NTEUORMPSA-N
Associated Targets(Human)
HuT78 515 Activities
MT4 17854 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 249.34 | Molecular Weight (Monoisotopic): 249.1048 | AlogP: 1.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.73 | CX Basic pKa: 3.00 | CX LogP: 0.94 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.28 | Np Likeness Score: -1.38 |
References
| 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] |
Source
Source(1):