| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271033
Max Phase: Preclinical
Molecular Formula: C19H27NO2
Molecular Weight: 301.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(C(O)C2CCCCC2)CCCN1Cc1ccccc1
Standard InChI: InChI=1S/C19H27NO2/c21-18(16-10-5-2-6-11-16)17-12-7-13-20(19(17)22)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-18,21H,2,5-7,10-14H2
Standard InChI Key: IBVAZGZRQRVQRN-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: 301.43 | Molecular Weight (Monoisotopic): 301.2042 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -0.17 |
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):