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

General Information of Drug (ID: DR0028)
Drug Name
Abemaciclib
Synonyms
Abemaciclib; Abemaciclib (ly2835219); Abemaciclib [USAN:INN]; Abemaciclib,LY2835219; CS-1230; HY-16297A; N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine; N-{5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine; UNII-60UAB198HK; Verzenio; LY 2835219; LY-2835219; LY2835219; LY2835219 (free base); LY2835219 free base; bemaciclib; 1231929-97-7; 60UAB198HK; AK174895
Indication Breast cancer [ICD11: 2C60] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 506.6 Topological Polar Surface Area 75
Heavy Atom Count 37 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
46220502
PubChem SID
96075034 ; 120483888 ; 140885353 ; 141321259 ; 163621010 ; 163686341 ; 172917432 ; 178103954 ; 185975428 ; 198954176 ; 207011353 ; 223404298 ; 223405968 ; 224401848 ; 228594084 ; 242651810 ; 248540783 ; 249814531 ; 251910681 ; 252215739 ; 252479469
CAS Number
1231929-97-7
TTD Drug ID
D05SBO
Formula
C27H32F2N8
Canonical SMILES
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F
InChI
1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKey
UZWDCWONPYILKI-UHFFFAOYSA-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
Hydroxyabemaciclib DM000584
139600311
Oxidation - Hydroxylation 1 [2]
N-desethylabemaciclib DM000582
59376686
Oxidation - N-Dealkylation 1 [2]
Hydroxy-N-desethylabemaciclib DM000583
145925653
Oxidation - N-Dealkylation 2 [2]
Hydroxy-N-desethylabemaciclib DM000583
145925653
Oxidation - Hydroxylation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000009 Abemaciclib N-desethylabemaciclib Oxidation - N-Dealkylation CYP3A4 [2]
MR000010 Abemaciclib Hydroxyabemaciclib Oxidation - Hydroxylation CYP3A4 [2]
MR000008 Hydroxyabemaciclib Hydroxy-N-desethylabemaciclib Oxidation - N-Dealkylation CYP3A4 [2]
MR000007 N-desethylabemaciclib Hydroxy-N-desethylabemaciclib Oxidation - Hydroxylation CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Abemaciclib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Simultaneous quantification of abemaciclib and its active metabolites in human and mouse plasma by UHPLC-MS/MS J Pharm Biomed Anal. 2021 Sep 5;203:114225. doi: 10.1016/j.jpba.2021.114225.

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