| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288925
Max Phase: Preclinical
Molecular Formula: C18H27ClN4O4
Molecular Weight: 398.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC1C([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1(C)O
Standard InChI: InChI=1S/C18H27ClN4O4/c1-5-7-10-27-16-15(23(25)26)17(21(4)18(16,3)24)22(6-2)12-13-8-9-14(19)20-11-13/h8-9,11,16,24H,5-7,10,12H2,1-4H3
Standard InChI Key: DPCYMSIIVSZILS-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis craccivora 935 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: 398.89 | Molecular Weight (Monoisotopic): 398.1721 | AlogP: 2.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 2.16 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.74 |
References
| 1. Ye Z, Shi L, Shao X, Xu X, Xu Z, Li Z.. (2013) Pyrrole- and dihydropyrrole-fused neonicotinoids: design, synthesis, and insecticidal evaluation., 61 (2): [PMID:23256728] [10.1021/jf3044132] |
Source
Source(1):