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ID: ALA2272355
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O
Molecular Weight: 314.82
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1CC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21
Standard InChI: InChI=1S/C18H19ClN2O/c1-11-10-18(2,3)13-7-4-8-14(15(11)13)21-17(22)12-6-5-9-20-16(12)19/h4-9,11H,10H2,1-3H3,(H,21,22)
Standard InChI Key: KDJVKWYVUGSJQR-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 314.82Molecular Weight (Monoisotopic): 314.1186AlogP: 4.77#Rotatable Bonds: 2Polar Surface Area: 41.99Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.55CX LogD: 4.55Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.81Np Likeness Score: -0.62
References 1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y. (2011) Structure-activity relationship of carboxin-related carboxamides as fungicide, 36 (3): [10.1584/jpestics.G10-70 ] 2. 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 ]
