| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229033
Max Phase: Preclinical
Molecular Formula: C23H31BrClNO5
Molecular Weight: 516.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Br)cc2Cl)CCCO1
Standard InChI: InChI=1S/C23H31BrClNO5/c24-18-13-14-21(20(25)16-18)30-17-23(28)31-26-19-10-7-5-3-1-2-4-6-8-12-22(27)29-15-9-11-19/h13-14,16H,1-12,15,17H2/b26-19+
Standard InChI Key: COXJGFFTHPGUCX-LGUFXXKBSA-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: 516.86 | Molecular Weight (Monoisotopic): 515.1074 | AlogP: 6.62 | #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: 0.90 | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.53 |
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):