| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236251
Max Phase: Preclinical
Molecular Formula: C22H30O4
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(OC(=O)C1C(C=C(C)C)C1(C)C)c1ccc(OCC)c(OC)c1
Standard InChI: InChI=1S/C22H30O4/c1-8-17(15-10-11-18(25-9-2)19(13-15)24-7)26-21(23)20-16(12-14(3)4)22(20,5)6/h8,10-13,16-17,20H,1,9H2,2-7H3
Standard InChI Key: NTCIBNHPEUHQOT-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: 358.48 | Molecular Weight (Monoisotopic): 358.2144 | AlogP: 5.10 | #Rotatable Bonds: 8 |
| 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: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: 0.93 |
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):