| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271069
Max Phase: Preclinical
Molecular Formula: C22H25NO5
Molecular Weight: 383.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1C(O)C1CCCN(Cc3ccccc3)C1=O)OCCO2
Standard InChI: InChI=1S/C22H25NO5/c1-26-18-13-20-19(27-10-11-28-20)12-17(18)21(24)16-8-5-9-23(22(16)25)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,16,21,24H,5,8-11,14H2,1H3
Standard InChI Key: CWBXTSZZIXFNRG-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: 383.44 | Molecular Weight (Monoisotopic): 383.1733 | AlogP: 2.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.86 | Np Likeness Score: -0.21 |
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):