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ID: ALA2286828
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O3
Molecular Weight: 346.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(C)Oc2c(NC(=O)c3cccnc3Cl)cccc2C(C)O1
Standard InChI: InChI=1S/C18H19ClN2O3/c1-4-18(3)23-11(2)12-7-5-9-14(15(12)24-18)21-17(22)13-8-6-10-20-16(13)19/h5-11H,4H2,1-3H3,(H,21,22)
Standard InChI Key: ZYNSABAKIVOKFP-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
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Mechanisms of Action
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Properties
| Molecular Weight: 346.81 | Molecular Weight (Monoisotopic): 346.1084 | AlogP: 4.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.93 |
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):