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Torcetrapib

AlkaPlorer ID: AK008581

Synonym: None

IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

Structure

SMILES: CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC

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InChI: InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1

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InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 600.4780000000002

TPSA？: 59.08

MolLogP？: 8.197900000000006

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cricetinae Hamster Activity 44.0 % 10.1021/jm801319d
Homo sapiens Cholesteryl ester transfer protein IC50 3.0 nM 10.1016/j.bmcl.2010.01.071
Homo sapiens Cholesteryl ester transfer protein IC50 12.0 nM 10.1021/acsmedchemlett.9b00086
Homo sapiens Cholesteryl ester transfer protein IC50 13.0 nM 10.1021/ml100309n
Homo sapiens Cholesteryl ester transfer protein IC50 18.0 nM 10.1016/j.bmcl.2010.01.071
Homo sapiens Cholesteryl ester transfer protein IC50 18.0 nM 10.1021/acs.jmedchem.7b00900
Homo sapiens Cholesteryl ester transfer protein IC50 20.0 nM 10.1016/j.bmcl.2010.01.071
Homo sapiens Cholesteryl ester transfer protein IC50 39.0 nM 10.1016/j.bmcl.2012.03.075
Homo sapiens Cholesteryl ester transfer protein IC50 39.0 nM 10.1016/j.bmcl.2012.04.042
Homo sapiens Cholesteryl ester transfer protein IC50 100.0 nM 10.1021/acsmedchemlett.9b00086
Homo sapiens Cholesteryl ester transfer protein IC50 110.0 nM 10.1021/jm300611v
Homo sapiens Endothelial lipase Activity nan None 10.1021/jm801319d
Homo sapiens Hepatic lipase Activity nan None 10.1021/jm801319d
Homo sapiens HepG2 IC50 relative 6400.0 nM 10.6019/EOS300108
Homo sapiens Histone deacetylase 6 Inhibition -1.4 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 12.11 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens IC50 50.0 nM 10.1016/j.bmc.2015.12.010
Homo sapiens Homo sapiens T1/2 221.0 hr 10.1021/jm500431d
Homo sapiens Lipoprotein lipase Activity nan None 10.1021/jm801319d
Homo sapiens Microsomal triglyceride transfer protein large subunit Activity nan None 10.1021/jm801319d
Homo sapiens NCI-H295R Activity nan None 10.1021/acs.jmedchem.7b00900
Homo sapiens NCI-H295R FC 9.0 None 10.1021/acsmedchemlett.9b00086
Homo sapiens NCI-H295R FC 29.0 None 10.1021/acsmedchemlett.9b00086
Homo sapiens Phosphatidylcholine-sterol acyltransferase Activity nan None 10.1021/jm801319d
Homo sapiens Phospholipid transfer protein Activity nan None 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Activity 24.0 % 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Activity 41.0 % 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Activity 44.0 % 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Cp 0.3 uM 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Cp 1.3 uM 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Cp 2.9 uM 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Inhibition 35.0 % 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Inhibition 66.0 % 10.1021/jm801319d
Macaca fascicularis Cynomolgus monkey Inhibition 85.0 % 10.1021/jm801319d
Mus musculus Mus musculus Activity 28.0 % 10.1021/jm801319d
Mus musculus Mus musculus AUC 39031.2 ng.hr.mL-1 10.1021/jm300611v
Mus musculus Mus musculus IC50 160.0 nM 10.1021/jm300611v
Mus musculus Mus musculus Inhibition 25.0 % 10.1021/jm300611v
Mus musculus Mus musculus Inhibition 31.0 % 10.1021/jm300611v
Mus musculus Mus musculus Inhibition nan % 10.1021/acsmedchemlett.9b00086
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acs.jmedchem.7b00900
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 6.599 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 14.23 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.13 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 1.03 % 10.21203/rs.3.rs-23951/v1
None ADMET Activity nan None 10.1016/j.bmcl.2012.03.075
None No relevant target LogD 4.0 None 10.1021/acs.jmedchem.7b00900
None No relevant target LogP 1.05 None 10.1016/j.ejmech.2017.08.012
None Unchecked Activity nan None 10.1021/acs.jmedchem.1c00959

Metabolism Information