| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288385
Max Phase: Preclinical
Molecular Formula: C28H38Cl2N10O4
Molecular Weight: 649.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1/N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C28H38Cl2N10O4/c29-25-11-9-23(19-31-25)21-37-17-15-35(27(37)33-39(41)42)13-7-5-3-1-2-4-6-8-14-36-16-18-38(28(36)34-40(43)44)22-24-10-12-26(30)32-20-24/h9-12,19-20H,1-8,13-18,21-22H2/b33-27-,34-28+
Standard InChI Key: BAGKOBAZPHKDPG-DENOHBPFSA-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: 649.58 | Molecular Weight (Monoisotopic): 648.2455 | AlogP: 4.94 | #Rotatable Bonds: 17 |
| 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: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.10 | Np Likeness Score: -0.55 |
References
| 1. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
Source
Source(1):