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ID: ALA2286821
Max Phase: Preclinical
Molecular Formula: C20H23ClN2O2
Molecular Weight: 358.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC1(CC)Cc2cccc(NC(=O)c3cccnc3Cl)c2O1
Standard InChI: InChI=1S/C20H23ClN2O2/c1-3-5-11-20(4-2)13-14-8-6-10-16(17(14)25-20)23-19(24)15-9-7-12-22-18(15)21/h6-10,12H,3-5,11,13H2,1-2H3,(H,23,24)
Standard InChI Key: HPUQRJJMMNTYMD-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome b-c1 complex subunit Rieske, mitochondrial 33 Activities
Botrytis cinerea 4183 Activities
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Rhizoctonia solani 2251 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
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Properties
| Molecular Weight: 358.87 | Molecular Weight (Monoisotopic): 358.1448 | AlogP: 5.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.66 |
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):