ID: ALA53447
Chembl Id: CHEMBL53447
PubChem CID: 135679881
Max Phase: Preclinical
Molecular Formula: C7H5FN4O2
Molecular Weight: 196.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-]
Standard InChI: InChI=1S/C7H5FN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10)
Standard InChI Key: JVTREGZZEKECKJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 196.14 | Molecular Weight (Monoisotopic): 196.0397 | AlogP: -0.78 | #Rotatable Bonds: 0 |
| Polar Surface Area: 92.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 2.13 | CX LogP: -0.15 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.44 | Np Likeness Score: -0.75 |
| 1. Hay MP, Gamage SA, Kovacs MS, Pruijn FB, Anderson RF, Patterson AV, Wilson WR, Brown JM, Denny WA.. (2003) Structure-activity relationships of 1,2,4-benzotriazine 1,4-dioxides as hypoxia-selective analogues of tirapazamine., 46 (1): [PMID:12502371] [10.1021/jm020367+] |
| 2. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G.. (2017) An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds., 142 [PMID:28851503] [10.1016/j.ejmech.2017.08.009] |
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