| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271068
Max Phase: Preclinical
Molecular Formula: C14H17NO4
Molecular Weight: 263.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCCC1C(O)c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C14H17NO4/c16-13(10-2-1-5-15-14(10)17)9-3-4-11-12(8-9)19-7-6-18-11/h3-4,8,10,13,16H,1-2,5-7H2,(H,15,17)
Standard InChI Key: JZDXWDLPGPFBFQ-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: 263.29 | Molecular Weight (Monoisotopic): 263.1158 | AlogP: 1.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.26 |
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):