evacetrapib   Click here for help

GtoPdb Ligand ID: 8401

Synonyms: LY2484595
Compound class: Synthetic organic
Comment: Evacetrapib is a cholesterylester transfer protein (CETP) inhibitor [1]. CETP was considered as a target for prevention of dyslipidemia and resucing cardiovascular mortality, with CETP inhibitors proposed as a direct route to raise HDL.
Clinical trial results for a number of CETP inhibitors have failed to show clinical benefit. Failed candidates include evacetrapib, anacetrapib, torcetrapib, and dalcetrapib [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 87.38
Molecular weight 638.28
XLogP 8.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CCC(CC1)CN1CCCC(c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric SMILES OC(=O)C1CCC(CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1
InChI Key IHIUGIVXARLYHP-UXNJHFGPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
9442 evacetrapib
Synonyms Click here for help
LY2484595
Database Links Click here for help
CAS Registry No. 1186486-62-3
ChEMBL Ligand CHEMBL2017179
GtoPdb PubChem SID 252166611
PubChem CID 49836058
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Wikipedia Evacetrapib