| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236249
Max Phase: Preclinical
Molecular Formula: C23H27ClO4
Molecular Weight: 402.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1ccc(OCC)c(OC)c1
Standard InChI: InChI=1S/C23H27ClO4/c1-6-19(17-10-13-20(27-7-2)21(14-17)26-5)28-23(25)22(15(3)4)16-8-11-18(24)12-9-16/h6,8-15,19,22H,1,7H2,2-5H3
Standard InChI Key: HYEMTLHOPGZMHJ-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: 402.92 | Molecular Weight (Monoisotopic): 402.1598 | AlogP: 5.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 0.04 |
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):