| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286565
Max Phase: Preclinical
Molecular Formula: C13H20N2O3
Molecular Weight: 252.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO/N=C/Nc1cc(OCC)ccc1OCC
Standard InChI: InChI=1S/C13H20N2O3/c1-4-16-11-7-8-13(17-5-2)12(9-11)14-10-15-18-6-3/h7-10H,4-6H2,1-3H3,(H,14,15)
Standard InChI Key: QTDDBJOEPUBOII-UHFFFAOYSA-N
Associated Targets(non-human)
Phaseolus vulgaris 518 Activities
Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 252.31 | Molecular Weight (Monoisotopic): 252.1474 | AlogP: 2.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.41 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -1.12 |
References
| 1. HAYAKAWA K, NAKAYAMA A, NISHIKAWA H, NAKATA A, SANO S, YOKOTA C. (1992) Quantitative Structure-Activity Relationships of Fungicidal N-Phenylformamidoximes, 17 (1): [10.1584/jpestics.17.17] |
Source
Source(1):