ID: ALA192555
Chembl Id: CHEMBL192555
PubChem CID: 11150120
Max Phase: Preclinical
Molecular Formula: C15H10N4O2
Molecular Weight: 278.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
Standard InChI: InChI=1S/C15H10N4O2/c20-14-13(10-6-2-1-3-7-10)17-19-15(21)16-11-8-4-5-9-12(11)18(14)19/h1-9H,(H,16,21)
Standard InChI Key: ZFLBRINMIQTFNB-UHFFFAOYSA-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: 278.27 | Molecular Weight (Monoisotopic): 278.0804 | AlogP: 1.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.51 | CX Basic pKa: ┄ | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.76 |
| 1. Primofiore G, Da Settimo F, Taliani S, Salerno S, Novellino E, Greco G, Cosimelli B, Besnard F, Costa B, Montali M, Martini C.. (2005) High affinity central benzodiazepine receptor ligands: synthesis and biological evaluation of a series of phenyltriazolobenzotriazindione derivatives., 48 (8): [PMID:15828832] [10.1021/jm0408722] |
| 2. Da Settimo F, Primofiore G, Taliani S, Marini AM, La Motta C, Simorini F, Salerno S, Sergianni V, Tuccinardi T, Martinelli A, Cosimelli B, Greco G, Novellino E, Ciampi O, Trincavelli ML, Martini C.. (2007) 5-amino-2-phenyl[1,2,3]triazolo[1,2-a][1,2,4]benzotriazin-1-one: a versatile scaffold to obtain potent and selective A3 adenosine receptor antagonists., 50 (23): [PMID:17927167] [10.1021/jm0708376] |
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