| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229041
Max Phase: Preclinical
Molecular Formula: C23H32N2O7
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCCCCCCCCC(=NOC(=O)COc2cccc([N+](=O)[O-])c2)CCCO1
Standard InChI: InChI=1S/C23H32N2O7/c26-22-15-8-6-4-2-1-3-5-7-11-19(12-10-16-30-22)24-32-23(27)18-31-21-14-9-13-20(17-21)25(28)29/h9,13-14,17H,1-8,10-12,15-16,18H2
Standard InChI Key: LVMOPLFCFOUDKG-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: 448.52 | Molecular Weight (Monoisotopic): 448.2210 | AlogP: 5.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.20 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -0.67 |
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):