ID: ALA90222
Chembl Id: CHEMBL90222
PubChem CID: 136026550
Max Phase: Preclinical
Molecular Formula: C18H15N3O2
Molecular Weight: 305.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-n2nc(C)c3c(O)nc4ccccc4c32)c1
Standard InChI: InChI=1S/C18H15N3O2/c1-11-16-17(14-8-3-4-9-15(14)19-18(16)22)21(20-11)12-6-5-7-13(10-12)23-2/h3-10H,1-2H3,(H,19,22)
Standard InChI Key: DFXAXHUVMCCQCQ-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: 305.34 | Molecular Weight (Monoisotopic): 305.1164 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.41 | CX Basic pKa: 1.88 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.42 |
| 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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