ID: ALA2251697
Max Phase: Preclinical
Molecular Formula: C14H9NO4
Molecular Weight: 255.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2cccc3c2c1C=C([N+](=O)[O-])C3=O
Standard InChI: InChI=1S/C14H9NO4/c1-19-12-6-5-8-3-2-4-9-13(8)10(12)7-11(14(9)16)15(17)18/h2-7H,1H3
Standard InChI Key: KCFXCWMGRGYAIY-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: 255.23 | Molecular Weight (Monoisotopic): 255.0532 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 0.06 |
| 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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