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ID: ALA2286804
Max Phase: Preclinical
Molecular Formula: C15H15ClN2O
Molecular Weight: 274.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccccc1NC(=O)c1cccnc1Cl
Standard InChI: InChI=1S/C15H15ClN2O/c1-10(2)11-6-3-4-8-13(11)18-15(19)12-7-5-9-17-14(12)16/h3-10H,1-2H3,(H,18,19)
Standard InChI Key: OCUKHFMCVBCCFV-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 274.75 | Molecular Weight (Monoisotopic): 274.0873 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | 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: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -1.74 |
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):