| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286826
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O2
Molecular Weight: 344.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(CC)CCc2cccc(NC(=O)c3cccnc3Cl)c2O1
Standard InChI: InChI=1S/C19H21ClN2O2/c1-3-19(4-2)11-10-13-7-5-9-15(16(13)24-19)22-18(23)14-8-6-12-21-17(14)20/h5-9,12H,3-4,10-11H2,1-2H3,(H,22,23)
Standard InChI Key: YOXKQTDYIFBFAG-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome b-c1 complex subunit Rieske, mitochondrial 33 Activities
Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhizoctonia solani 2251 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: 344.84 | Molecular Weight (Monoisotopic): 344.1292 | AlogP: 4.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.76 |
References
| 1. ODA M, SASAKI N, SAKAKI T, NONAKA N, YAMAGISHI K, TOMITA H. (1992) Structure-Activity Relationships of 2-Chloropyridine-3-carboxamide Fungicides, 17 (2): [10.1584/jpestics.17.2_91] |
Source
Source(1):