| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229026
Max Phase: Preclinical
Molecular Formula: C24H33BrClNO5
Molecular Weight: 530.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(=NOC(=O)COc2ccc(Br)cc2Cl)CCCCCCCCCCC(=O)O1
Standard InChI: InChI=1S/C24H33BrClNO5/c1-18-12-14-20(10-8-6-4-2-3-5-7-9-11-23(28)31-18)27-32-24(29)17-30-22-15-13-19(25)16-21(22)26/h13,15-16,18H,2-12,14,17H2,1H3
Standard InChI Key: WQCZDSIKVYVKFR-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: 530.89 | Molecular Weight (Monoisotopic): 529.1231 | AlogP: 7.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.95 | CX LogP: 7.32 | CX LogD: 7.32 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -0.25 |
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):