| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271052
Max Phase: Preclinical
Molecular Formula: C20H21NO4
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(C(O)c2ccc3c(c2)OCO3)CCCN1Cc1ccccc1
Standard InChI: InChI=1S/C20H21NO4/c22-19(15-8-9-17-18(11-15)25-13-24-17)16-7-4-10-21(20(16)23)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,19,22H,4,7,10,12-13H2
Standard InChI Key: NIYKVGNJZHJFHN-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: 339.39 | Molecular Weight (Monoisotopic): 339.1471 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: -0.11 |
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):