| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288392
Max Phase: Preclinical
Molecular Formula: C20H22Cl2N10O4
Molecular Weight: 537.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1\N(CCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C20H22Cl2N10O4/c21-17-3-1-15(11-23-17)13-29-9-7-27(19(29)25-31(33)34)5-6-28-8-10-30(20(28)26-32(35)36)14-16-2-4-18(22)24-12-16/h1-4,11-12H,5-10,13-14H2/b25-19-,26-20+
Standard InChI Key: CVQOTCCIWHDRIJ-GAHATOAQSA-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: 537.37 | Molecular Weight (Monoisotopic): 536.1203 | AlogP: 1.81 | #Rotatable Bonds: 9 |
| 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: 0.15 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.68 |
References
| 1. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
Source
Source(1):