| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269042
Max Phase: Preclinical
Molecular Formula: C21H18N4O4
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cnccn3)cc2)cc1
Standard InChI: InChI=1S/C21H18N4O4/c1-2-13-28-21(27)25-16-5-9-18(10-6-16)29-17-7-3-15(4-8-17)24-20(26)19-14-22-11-12-23-19/h2-12,14H,1,13H2,(H,24,26)(H,25,27)
Standard InChI Key: SCEFWXKSMVSSLU-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: 390.40 | Molecular Weight (Monoisotopic): 390.1328 | AlogP: 4.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.22 |
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):