| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA227815
Max Phase: Preclinical
Molecular Formula: C13H8O2
Molecular Weight: 196.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(O)=Cc2cccc3cccc1c23
Standard InChI: InChI=1S/C13H8O2/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7,14H
Standard InChI Key: NCBYJFISWDYMDW-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudocercospora fijiensis (23 Activities)
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 196.21 | Molecular Weight (Monoisotopic): 196.0524 | AlogP: 2.94 | #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: 9.59 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 1.00 |
References
| 1. Otálvaro F, Nanclares J, Vásquez LE, Quiñones W, Echeverri F, Arango R, Schneider B.. (2007) Phenalenone-type compounds from Musa acuminata var. "Yangambi km 5" (AAA) and their activity against Mycosphaerella fijiensis., 70 (5): [PMID:17428093] [10.1021/np070091e] |
| 2. 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
Source(1):