ID: ALA315317
Chembl Id: CHEMBL315317
PubChem CID: 2910333
Max Phase: Preclinical
Molecular Formula: C15H9N3O2
Molecular Weight: 263.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc2ccccc2c2c1nnn2-c1ccccc1
Standard InChI: InChI=1S/C15H9N3O2/c19-15-13-14(11-8-4-5-9-12(11)20-15)18(17-16-13)10-6-2-1-3-7-10/h1-9H
Standard InChI Key: FTYPJGALJIEXRU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 263.26 | Molecular Weight (Monoisotopic): 263.0695 | AlogP: 2.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -1.13 |
| 1. Colotta V, Cecchi L, Melani F, Filacchioni G, Martini C, Giannaccini G, Lucacchini A.. (1990) Tricyclic heteroaromatic systems. [1]benzopyranopyrrol-4-ones and [1]benzopyrano-1,2,3-triazol-4-ones as benzodiazepine receptor ligands. Synthesis and structure-activity relationships., 33 (9): [PMID:2167984] [10.1021/jm00171a047] |
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