| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269044
Max Phase: Preclinical
Molecular Formula: C17H13N3O2
Molecular Weight: 291.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnccn1
Standard InChI: InChI=1S/C17H13N3O2/c21-17(16-12-18-10-11-19-16)20-13-6-8-15(9-7-13)22-14-4-2-1-3-5-14/h1-12H,(H,20,21)
Standard InChI Key: HJJZYIKIZMNGTF-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: 291.31 | Molecular Weight (Monoisotopic): 291.1008 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.56 |
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):