| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229037
Max Phase: Preclinical
Molecular Formula: C24H35NO6
Molecular Weight: 433.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1
Standard InChI: InChI=1S/C24H35NO6/c1-28-21-14-16-22(17-15-21)30-19-24(27)31-25-20-11-8-6-4-2-3-5-7-9-13-23(26)29-18-10-12-20/h14-17H,2-13,18-19H2,1H3
Standard InChI Key: VNWSSNUYAZPYLW-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus tricolor 65 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: 433.55 | Molecular Weight (Monoisotopic): 433.2464 | AlogP: 5.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.20 |
References
| 1. Meng XQ, Zhang JJ, Liang XM, Zhu WJ, Dong YH, Wu XM, Huang JX, Rui CH, Fan XL, Chen FH, Wang DQ.. (2009) Synthesis and herbicidal activity of 12-(aryloxyacyloxyimino)-1,15-pentadecanlactone derivatives., 57 (2): [PMID:19117417] [10.1021/jf802649w] |
Source
Source(1):