Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1878)
Drug Name
LY-2484595
Synonyms
Evacetrapib; Evacetrapib (LY2484595); Evacetrapib (USAN); Evacetrapib [USAN:INN]; IHIUGIVXARLYHP-YBXDKENTSA-N; LY 2484595; LY-2484595; LY2484595; SCHEMBL108367; SCHEMBL108602; SCHEMBL141340; Tube726; evacetrapib-ly2484595; (1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid; 1186486-62-3; 51XWV9K850; AK172427; C31H36F6N6O2; CHEMBL2017179; EX-A621; GTPL8401; HMS3651J12; KS-000007CQ; UNII-51XWV9K850
Indication Myocardial infarction [ICD11: BA41] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 638.6 Topological Polar Surface Area 87.4
Heavy Atom Count 45 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 13
Cross-matching ID
PubChem CID
49836058
PubChem SID
103911733 ; 135268436 ; 135626839 ; 137240261 ; 141386796 ; 141386797 ; 152258542 ; 160647376 ; 160699241 ; 160860498 ; 161005253 ; 162221695 ; 164194109 ; 170504191 ; 172096382 ; 198940733 ; 223390433 ; 223471431 ; 224462115 ; 225848218 ; 226482340 ; 226482535 ; 226508337 ; 244317218 ; 248331392 ; 249734743 ; 252155357 ; 252160892 ; 252166611 ; 252215734 ; 252471646 ; 252810963
CAS Number
1186486-62-3
TTD Drug ID
D02XXN
Formula
C31H36F6N6O2
Canonical SMILES
CC1=CC(=C2C(=C1)C(CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C
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
InChIKey
IHIUGIVXARLYHP-UXNJHFGPSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
LY-2484595 Metabolite M10 DM003325 N. A. Conjugation - Glucuronidation 1 [3]
LY-2484595 Metabolite M2 DM003315 N. A. Oxidation - Oxidationn 1 [3]
LY-2484595 Metabolite M3 DM003320 N. A. Oxidation - Oxidationn 1 [3]
LY-2484595 Metabolite M4 DM003321 N. A. Oxidation - Oxidationn 1 [3]
LY-2484595 Metabolite M5 DM003322 N. A. Oxidation - Oxidationn 1 [3]
LY-2484595 Metabolite M8 DM003323 N. A. Oxidation - Oxidationn 1 [3]
LY-2484595 Metabolite M9 DM003324 N. A. Oxidation - Oxidationn 1 [3]
LY-2484595 Metabolite M1 DM003316 N. A. Unclear 2 [3]
LY-2484595 Metabolite M20 DM003319 N. A. Oxidation - Oxidationn 2 [3]
LY-2484595 Metabolite M6 DM003318 N. A. Unclear 2 [3]
LY-2484595 Metabolite M7 DM003317 N. A. Unclear 3 [3]
⏷ Show the Full List of 11  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003747 LY-2484595 LY-2484595 Metabolite M2 Oxidation - Oxidationn Unclear [3]
MR003752 LY-2484595 LY-2484595 Metabolite M3 Oxidation - Oxidationn Unclear [3]
MR003753 LY-2484595 LY-2484595 Metabolite M4 Oxidation - Oxidationn Unclear [3]
MR003754 LY-2484595 LY-2484595 Metabolite M5 Oxidation - Oxidationn Unclear [3]
MR003755 LY-2484595 LY-2484595 Metabolite M8 Oxidation - Oxidationn Unclear [3]
MR003756 LY-2484595 LY-2484595 Metabolite M9 Oxidation - Oxidationn Unclear [3]
MR003757 LY-2484595 LY-2484595 Metabolite M10 Conjugation - Glucuronidation Unclear [3]
MR003748 LY-2484595 Metabolite M2 LY-2484595 Metabolite M1 Unclear Unclear [3]
MR003750 LY-2484595 Metabolite M2 LY-2484595 Metabolite M6 Unclear Unclear [3]
MR003751 LY-2484595 Metabolite M2 LY-2484595 Metabolite M20 Oxidation - Oxidationn Unclear [3]
MR003749 LY-2484595 Metabolite M1 LY-2484595 Metabolite M7 Unclear Unclear [3]
⏷ Show the Full List of 11 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 8401).
2 Identification of cytochrome P450 enzymes involved in the metabolism of 4'-methoxy-alpha-pyrrolidinopropiophenone (MOPPP), a designer drug, in human liver microsomes. Xenobiotica. 2003 Oct;33(10):989-98.
3 Evacetrapib: in?vitro and clinical disposition, metabolism, excretion, and assessment of drug interaction potential with strong CYP3A and CYP2C8 inhibitors

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