ID: ALA2230140
Max Phase: Preclinical
Molecular Formula: C21H20O4
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(c3c1C(=O)C[C@@H](c1ccccc1)O3)C=CC(C)(C)O2
Standard InChI: InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1
Standard InChI Key: ITOTUSMHIQFNHJ-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 336.39 | Molecular Weight (Monoisotopic): 336.1362 | AlogP: 4.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 2.29 |
| 1. Belmain SR, Amoah BA, Nyirenda SP, Kamanula JF, Stevenson PC.. (2012) Highly variable insect control efficacy of Tephrosia vogelii chemotypes., 60 (40): [PMID:22970736] [10.1021/jf3032217] |
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