| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2253218
Max Phase: Preclinical
Molecular Formula: C20H30ClN5O4
Molecular Weight: 439.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(C(CC(C)C)C(=O)OC)CN1C
Standard InChI: InChI=1S/C20H30ClN5O4/c1-6-24(11-15-7-8-18(21)22-10-15)19-17(26(28)29)12-25(13-23(19)4)16(9-14(2)3)20(27)30-5/h7-8,10,14,16H,6,9,11-13H2,1-5H3
Standard InChI Key: XWLHAKMVIFAWFG-UHFFFAOYSA-N
Associated Targets(non-human)
Nilaparvata lugens 786 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: 439.94 | Molecular Weight (Monoisotopic): 439.1986 | AlogP: 2.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -1.10 |
References
| 1. Sun CW, Fang T, Wang J, Hao ZB, Nan SB.. (2012) Synthesis, insecticidal activity, crystal structure, and molecular docking studies of nitenpyram analogues with an ω-hydroxyalkyl ester arm anchored on the tetrahydropyrimidine ring., 60 (38): [PMID:22950659] [10.1021/jf3024479] |
Source
Source(1):