| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269039
Max Phase: Preclinical
Molecular Formula: C22H19N3O4
Molecular Weight: 389.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2)cc1
Standard InChI: InChI=1S/C22H19N3O4/c1-2-15-28-22(27)25-17-8-12-19(13-9-17)29-18-10-6-16(7-11-18)24-21(26)20-5-3-4-14-23-20/h2-14H,1,15H2,(H,24,26)(H,25,27)
Standard InChI Key: GFCYQCCCSGXFMS-UHFFFAOYSA-N
Associated Targets(non-human)
Cydia pomonella 354 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: 389.41 | Molecular Weight (Monoisotopic): 389.1376 | AlogP: 4.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 0.49 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.16 |
References
| 1. Balcells M, Avilla J, Profitos J, Canela R.. (2000) Synthesis of phenoxyphenyl pyridine and pyrazine carboxamides. Activity against Cydia pomonella (L.) eggs., 48 (1): [PMID:10637056] [10.1021/jf990404e] |
Source
Source(1):