| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272192
Max Phase: Preclinical
Molecular Formula: C17H29NO2
Molecular Weight: 279.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)Cc1ccc(OCCONC(C)C)cc1
Standard InChI: InChI=1S/C17H29NO2/c1-5-15(6-2)13-16-7-9-17(10-8-16)19-11-12-20-18-14(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3
Standard InChI Key: ROKABDFXVUGFFO-UHFFFAOYSA-N
Associated Targets(non-human)
Culex pipiens 191 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: 279.42 | Molecular Weight (Monoisotopic): 279.2198 | AlogP: 3.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.31 | CX LogP: 4.86 | CX LogD: 4.85 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -0.28 |
References
| 1. Sree Latha R, Vijayaraj R, Padmanabhan J, Azhagiya Singam ER, Chitra K, Subramanian V. (2013) 3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae, 22 (12): [10.1007/s00044-013-0585-5] |
Source
Source(1):