| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269048
Max Phase: Preclinical
Molecular Formula: C19H16N4O3
Molecular Weight: 348.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cnccn3)cc2)cc1
Standard InChI: InChI=1S/C19H16N4O3/c1-13(24)22-14-2-6-16(7-3-14)26-17-8-4-15(5-9-17)23-19(25)18-12-20-10-11-21-18/h2-12H,1H3,(H,22,24)(H,23,25)
Standard InChI Key: VUDNPJMAHKOJGP-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: 348.36 | Molecular Weight (Monoisotopic): 348.1222 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.34 |
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):