ID: ALA297944
Chembl Id: CHEMBL297944
PubChem CID: 10636371
Max Phase: Preclinical
Molecular Formula: C17H13NO3
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2[nH]c3c(c2c1)-c1cccc(OC)c1C3=O
Standard InChI: InChI=1S/C17H13NO3/c1-20-9-6-7-12-11(8-9)14-10-4-3-5-13(21-2)15(10)17(19)16(14)18-12/h3-8,18H,1-2H3
Standard InChI Key: POBZXNWBNAQQMQ-UHFFFAOYSA-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: 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: 279.30 | Molecular Weight (Monoisotopic): 279.0895 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.26 | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: 0.48 |
| 1. Ostrovidov S, Franck P, Joseph D, Martarello L, Kirsch G, Belleville F, Nabet P, Dousset B.. (2000) Screening of new antioxidant molecules using flow cytometry., 43 (9): [PMID:10794693] [10.1021/jm991019j] |
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