| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269046
Max Phase: Preclinical
Molecular Formula: C20H17N3O3
Molecular Weight: 347.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc1
Standard InChI: InChI=1S/C20H17N3O3/c1-14(24)22-16-4-8-18(9-5-16)26-19-10-6-17(7-11-19)23-20(25)15-3-2-12-21-13-15/h2-13H,1H3,(H,22,24)(H,23,25)
Standard InChI Key: AIQNWGQXQDLBFT-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: 347.37 | Molecular Weight (Monoisotopic): 347.1270 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.17 |
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):