ID: ALA5285382
Chembl Id: CHEMBL5285382
Max Phase: Preclinical
Molecular Formula: C18H13NO2
Molecular Weight: 275.31
Associated Items:
Canonical SMILES: Cn1cc(/C=C2\Oc3ccccc3C2=O)c2ccccc21
Standard InChI: InChI=1S/C18H13NO2/c1-19-11-12(13-6-2-4-8-15(13)19)10-17-18(20)14-7-3-5-9-16(14)21-17/h2-11H,1H3/b17-10-
Standard InChI Key: GOKCOGBOCVSERM-YVLHZVERSA-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: | 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: 275.31 | Molecular Weight (Monoisotopic): 275.0946 | AlogP: 3.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 31.23 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -0.70 |
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
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