| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288393
Max Phase: Preclinical
Molecular Formula: C26H34Cl2N10O4
Molecular Weight: 621.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1/N(CCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C26H34Cl2N10O4/c27-23-9-7-21(17-29-23)19-35-15-13-33(25(35)31-37(39)40)11-5-3-1-2-4-6-12-34-14-16-36(26(34)32-38(41)42)20-22-8-10-24(28)30-18-22/h7-10,17-18H,1-6,11-16,19-20H2/b31-25-,32-26+
Standard InChI Key: GQNWLGZVGCWAPK-IEPGDLOPSA-N
Associated Targets(non-human)
Periplaneta americana 513 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: 621.53 | Molecular Weight (Monoisotopic): 620.2142 | AlogP: 4.15 | #Rotatable Bonds: 15 |
| Polar Surface Area: 149.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.21 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: -0.58 |
References
| 1. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
Source
Source(1):