| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272691
Max Phase: Preclinical
Molecular Formula: C11H10ClF3N4O3S
Molecular Weight: 370.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=N\S(=O)(=O)C(F)(F)F)NCCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C11H10ClF3N4O3S/c12-8-2-1-7(5-17-8)6-19-4-3-16-9(10(19)20)18-23(21,22)11(13,14)15/h1-2,5H,3-4,6H2,(H,16,18)
Standard InChI Key: FJGCLDWOAOIAEJ-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis gossypii 526 Activities
Nicotinic acetylcholine receptor alpha 5 subunit 134 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 370.74 | Molecular Weight (Monoisotopic): 370.0114 | AlogP: 0.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.82 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.30 |
References
| 1. Samaritoni JG, Demeter DA, Gifford JM, Watson GB, Kempe MS, Bruce TJ.. (2003) Dihydropiperazine neonicotinoid compounds. Synthesis and insecticidal activity., 51 (10): [PMID:12720388] [10.1021/jf021185r] |
Source
Source(1):