| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236250
Max Phase: Preclinical
Molecular Formula: C22H28O5
Molecular Weight: 372.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(OC(=O)C1C(C=C(C)C)C1(C)C)c1ccc(OC(C)=O)c(OC)c1
Standard InChI: InChI=1S/C22H28O5/c1-8-17(15-9-10-18(26-14(4)23)19(12-15)25-7)27-21(24)20-16(11-13(2)3)22(20,5)6/h8-12,16-17,20H,1H2,2-7H3
Standard InChI Key: XTJRZLLHAMDLQI-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: 372.46 | Molecular Weight (Monoisotopic): 372.1937 | AlogP: 4.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: 1.25 |
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):