| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271065
Max Phase: Preclinical
Molecular Formula: C22H23NO4
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(C(O)c2ccc3c(c2)OCCO3)CCCN1/C=C/c1ccccc1
Standard InChI: InChI=1S/C22H23NO4/c24-21(17-8-9-19-20(15-17)27-14-13-26-19)18-7-4-11-23(22(18)25)12-10-16-5-2-1-3-6-16/h1-3,5-6,8-10,12,15,18,21,24H,4,7,11,13-14H2/b12-10+
Standard InChI Key: SAYIMDCHIWSTPC-ZRDIBKRKSA-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: 365.43 | Molecular Weight (Monoisotopic): 365.1627 | AlogP: 3.40 | #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: 13.96 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: 0.12 |
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):