| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA113224
Max Phase: Preclinical
Molecular Formula: C13H14N6S
Molecular Weight: 286.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\N=C(/S)NCc1ccccn1)c1cccnn1
Standard InChI: InChI=1S/C13H14N6S/c1-10(12-6-4-8-16-18-12)17-19-13(20)15-9-11-5-2-3-7-14-11/h2-8H,9H2,1H3,(H2,15,19,20)/b17-10+
Standard InChI Key: JHNOQUJWTGGUOM-LICLKQGHSA-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: 286.36 | Molecular Weight (Monoisotopic): 286.1001 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: 3.44 | CX LogP: 0.67 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: -1.80 |
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):