ID: ALA2251694
Max Phase: Preclinical
Molecular Formula: C14H10O2
Molecular Weight: 210.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c3c(cccc13)C(=O)C=C2
Standard InChI: InChI=1S/C14H10O2/c1-16-13-8-6-9-5-7-12(15)10-3-2-4-11(13)14(9)10/h2-8H,1H3
Standard InChI Key: GERKERNYWVDYCC-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: 210.23 | Molecular Weight (Monoisotopic): 210.0681 | AlogP: 3.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: 0.74 |
| 1. Hidalgo W, Duque L, Saez J, Arango R, Gil J, Rojano B, Schneider B, Otálvaro F.. (2009) Structure-activity relationship in the interaction of substituted perinaphthenones with Mycosphaerella fijiensis., 57 (16): [PMID:19630386] [10.1021/jf901052e] |
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