| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA323234
Max Phase: Preclinical
Molecular Formula: C12H17N5S
Molecular Weight: 263.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\N=C(/S)N1CCCCC1)c1ccncn1
Standard InChI: InChI=1S/C12H17N5S/c1-10(11-5-6-13-9-14-11)15-16-12(18)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)/b15-10+
Standard InChI Key: TWTBMAQCGYQFEW-XNTDXEJSSA-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: 263.37 | Molecular Weight (Monoisotopic): 263.1205 | AlogP: 1.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.67 | CX Basic pKa: 3.23 | CX LogP: 1.47 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.38 | Np Likeness Score: -1.07 |
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):