| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271040
Max Phase: Preclinical
Molecular Formula: C20H23NO3
Molecular Weight: 325.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(O)C2CCCN(Cc3ccccc3)C2=O)c1
Standard InChI: InChI=1S/C20H23NO3/c1-24-17-10-5-9-16(13-17)19(22)18-11-6-12-21(20(18)23)14-15-7-3-2-4-8-15/h2-5,7-10,13,18-19,22H,6,11-12,14H2,1H3
Standard InChI Key: ZIUWFWSKWGCYJG-UHFFFAOYSA-N
Associated Targets(non-human)
Echinochloa esculenta 317 Activities
Molecule Features
| 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 |
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: 325.41 | Molecular Weight (Monoisotopic): 325.1678 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.95 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -0.34 |
References
| 1. TSUKADA H, YAMADA N, HASHIMOTO K, TANIGUCHI E, KUWANO E. (2001) Inhibitory Activity of N-Substituted-2-piperidones with a 1, 4-Benzodioxan Ring on Germination of Barnyardgrass, 26 (2): [10.1584/jpestics.26.143] |
Source
Source(1):