ID: ALA91176
Chembl Id: CHEMBL91176
PubChem CID: 14788091
Max Phase: Preclinical
Molecular Formula: C23H15NO2
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc2ccccc2c2c1cc(-c1ccccc1)n2-c1ccccc1
Standard InChI: InChI=1S/C23H15NO2/c25-23-19-15-20(16-9-3-1-4-10-16)24(17-11-5-2-6-12-17)22(19)18-13-7-8-14-21(18)26-23/h1-15H
Standard InChI Key: XHHYEGBPQISUAX-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: 337.38 | Molecular Weight (Monoisotopic): 337.1103 | AlogP: 5.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.14 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.42 |
| 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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