| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236248
Max Phase: Preclinical
Molecular Formula: C23H25ClO5
Molecular Weight: 416.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1ccc(OC(C)=O)c(OC)c1
Standard InChI: InChI=1S/C23H25ClO5/c1-6-19(17-9-12-20(28-15(4)25)21(13-17)27-5)29-23(26)22(14(2)3)16-7-10-18(24)11-8-16/h6-14,19,22H,1H2,2-5H3
Standard InChI Key: WIAFRILQGXQLJC-UHFFFAOYSA-N
Associated Targets(non-human)
Culex quinquefasciatus 137 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: 416.90 | Molecular Weight (Monoisotopic): 416.1391 | AlogP: 5.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 0.39 |
References
| 1. Wang X, Yi M, Du Q, Wu A, Xiao R. (2012) Design and synthesis of novel pyrethriods containing eugenol moiety, 21 (10): [10.1007/s00044-011-9809-8] |
Source
Source(1):