| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2285701
Max Phase: Preclinical
Molecular Formula: C22H26Cl2N10O4
Molecular Weight: 565.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1/N(CCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C22H26Cl2N10O4/c23-19-5-3-17(13-25-19)15-31-11-9-29(21(31)27-33(35)36)7-1-2-8-30-10-12-32(22(30)28-34(37)38)16-18-4-6-20(24)26-14-18/h3-6,13-14H,1-2,7-12,15-16H2/b27-21-,28-22+
Standard InChI Key: JWLMUDYXIPCLRR-KKTFQPMKSA-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: 565.42 | Molecular Weight (Monoisotopic): 564.1516 | AlogP: 2.59 | #Rotatable Bonds: 11 |
| 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: 0.18 | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: -0.67 |
References
| 1. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
Source
Source(1):