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ID: ALA2286813
Max Phase: Preclinical
Molecular Formula: C19H21ClN2O
Molecular Weight: 328.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21
Standard InChI: InChI=1S/C19H21ClN2O/c1-4-12-11-19(2,3)14-8-5-9-15(16(12)14)22-18(23)13-7-6-10-21-17(13)20/h5-10,12H,4,11H2,1-3H3,(H,22,23)
Standard InChI Key: AQQKJWQPZKBOBV-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome b-c1 complex subunit Rieske, mitochondrial 33 Activities
Rhizoctonia solani 2251 Activities
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Botrytis cinerea 4183 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 328.84 | Molecular Weight (Monoisotopic): 328.1342 | AlogP: 5.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.61 |
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):