ID: ALA2251693
Max Phase: Preclinical
Molecular Formula: C13H8O2
Molecular Weight: 196.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=Cc2ccc(O)c3cccc1c23
Standard InChI: InChI=1S/C13H8O2/c14-11-6-4-8-5-7-12(15)10-3-1-2-9(11)13(8)10/h1-7,14H
Standard InChI Key: RTFXINFACWRPDI-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: 196.21 | Molecular Weight (Monoisotopic): 196.0524 | AlogP: 2.75 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 1.14 |
| 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] |
Source(1):
