| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229039
Max Phase: Preclinical
Molecular Formula: C23H32ClNO5
Molecular Weight: 437.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCCCCCCCCC(=NOC(=O)COc2cccc(Cl)c2)CCCO1
Standard InChI: InChI=1S/C23H32ClNO5/c24-19-11-9-14-21(17-19)29-18-23(27)30-25-20-12-7-5-3-1-2-4-6-8-15-22(26)28-16-10-13-20/h9,11,14,17H,1-8,10,12-13,15-16,18H2
Standard InChI Key: JKWRBSJFGNHITP-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: 437.96 | Molecular Weight (Monoisotopic): 437.1969 | AlogP: 5.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.27 | CX LogP: 6.13 | CX LogD: 6.13 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.56 |
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):