| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286551
Max Phase: Preclinical
Molecular Formula: C9H11ClN2O
Molecular Weight: 198.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO/N=C/Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C9H11ClN2O/c1-2-13-12-7-11-9-5-3-8(10)4-6-9/h3-7H,2H2,1H3,(H,11,12)
Standard InChI Key: BHEHUDADFHVGMF-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 |
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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: 198.65 | Molecular Weight (Monoisotopic): 198.0560 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.46 | Np Likeness Score: -1.34 |
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):