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AlkaPlorer ID: AK008799

Synonym: None

IUPAC Name: 2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]acetamide

Structure

SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)CC(=O)NCC3=CN=C(C=C3)OCC(F)(F)F

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InChI: InChI=1S/C20H16Cl2F3N3O3/c1-11-13(19(28-31-11)18-14(21)3-2-4-15(18)22)7-16(29)26-8-12-5-6-17(27-9-12)30-10-20(23,24)25/h2-6,9H,7-8,10H2,1H3,(H,26,29)

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InChIKey: SOEIDCOJJGHLKZ-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 474.26600000000013

TPSA？: 77.25000000000001

MolLogP？: 5.1518200000000025

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HERG IC50 26302.68 nM 10.1016/j.bmcl.2011.05.041
Homo sapiens Liver microsome CL 0.1 mL.min-1.g-1 10.1124/dmd.112.047431
Homo sapiens Liver microsome Drug metabolism nan None 10.1124/dmd.112.047431
Homo sapiens Liver microsomes CL 116.0 mL.min-1.g-1 10.1016/j.bmcl.2011.05.041
Homo sapiens Sodium channel protein type IX alpha subunit IC50 177.83 nM 10.1016/j.bmcl.2011.05.041
Homo sapiens Sodium channel protein type V alpha subunit IC50 33113.11 nM 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Liver microsomes CL 64.0 mL.min-1.g-1 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus AUC/dose 0.12 hr.Kg/L 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus AUC/dose 0.46 hr.Kg/L 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus CL 36.0 mL.min-1.kg-1 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus Cmax 400.0 nM 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus F 19.0 % 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus T1/2 0.6 hr 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus T1/2 3.8 hr 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus Tmax 0.3 hr 10.1016/j.bmcl.2011.05.041
Rattus norvegicus Rattus norvegicus Vdss 1.6 L.kg-1 10.1016/j.bmcl.2011.05.041
None ADMET PPB 95.43 % 10.6019/CHEMBL3301361
None ADMET PPB 99.1 % 10.6019/CHEMBL3301361
None No relevant target Solubility 36000.0 nM 10.1016/j.bmcl.2011.05.041

Metabolism Information