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

General Information of Drug (ID: DR5458)
Drug Name
Yn-968D1
Synonyms Apatinib; Apatinib mesylate; VEGF receptor inhibitor (cancer), Advenchen; VEGFR2 receptor inhibitor (cancer), LSK/ Jiangsu Henrui/ Bukwang
Indication Breast cancer [ICD11: 2C60-2C6Y] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 493.6 Topological Polar Surface Area 153
Heavy Atom Count 35 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
45139106
CAS Number
1218779-75-9
TTD Drug ID
D0SZ6E
Formula
C25H27N5O4S
Canonical SMILES
CS(=O)(=O)O.C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4
InChI
InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)
InChIKey
FYJROXRIVQPKRY-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
Yn-968D1 Metabolite M1-1 DM016324
71664674
Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M1-2 DM018703 N. A. Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M1-3,M1-4 DM018693 N. A. Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M1-5 DM018710 N. A. Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M1-6 DM018708 N. A. Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M2 DM016702
141528566
Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M5-1,M5-2,M5-3,M5-4 DM018712 N. A. Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 DM018694 N. A. Unclear - Unclear 1 [2]
Yn-968D1 Metabolite M10 DM018697 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M3-1 DM016770
154731566
Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M3-2 DM016773
154731598
Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M3-3 DM018695 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M3-4 DM018711 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M4-1,M4-2,M4-3,M4-4,M4-5,M4-6,M4-9 DM018696 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 DM018694 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M6-10 DM018698 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M6-11 DM018709 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M6-9 DM018705 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M7-1,M7-2 DM018700 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M9-1 DM018704 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M9-2 DM018699 N. A. Unclear - Unclear 2 [2]
Yn-968D1 Metabolite M10 DM018697 N. A. Unclear - Unclear 3 [2]
Yn-968D1 Metabolite M4-1,M4-2,M4-3,M4-4,M4-5,M4-6,M4-9 DM018696 N. A. Unclear - Unclear 3 [2]
Yn-968D1 Metabolite M4-7 DM018706 N. A. Unclear - Unclear 3 [2]
Yn-968D1 Metabolite M4-8 DM018701 N. A. Unclear - Unclear 3 [2]
Yn-968D1 Metabolite M8-1 DM018707 N. A. Unclear - Unclear 3 [2]
Yn-968D1 Metabolite M8-2 DM018702 N. A. Unclear - Unclear 3 [2]
⏷ Show the Full List of 27  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010937 Yn-968D1 Yn-968D1 Metabolite M1-3,M1-4 Unclear - Unclear Unclear [2]
MR010943 Yn-968D1 Yn-968D1 Metabolite M2 Unclear - Unclear Unclear [2]
MR010945 Yn-968D1 Yn-968D1 Metabolite M1-1 Unclear - Unclear Unclear [2]
MR010952 Yn-968D1 Yn-968D1 Metabolite M1-2 Unclear - Unclear Unclear [2]
MR010959 Yn-968D1 Yn-968D1 Metabolite M1-6 Unclear - Unclear Unclear [2]
MR010961 Yn-968D1 Yn-968D1 Metabolite M1-5 Unclear - Unclear Unclear [2]
MR010963 Yn-968D1 Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 Unclear - Unclear Unclear [2]
MR010964 Yn-968D1 Yn-968D1 Metabolite M5-1,M5-2,M5-3,M5-4 Unclear - Unclear Unclear [2]
MR010946 Yn-968D1 Metabolite M1-1 Yn-968D1 Metabolite M3-2 Unclear - Unclear Unclear [2]
MR010947 Yn-968D1 Metabolite M1-1 Yn-968D1 Metabolite M6-10 Unclear - Unclear Unclear [2]
MR010948 Yn-968D1 Metabolite M1-1 Yn-968D1 Metabolite M9-2 Unclear - Unclear Unclear [2]
MR010949 Yn-968D1 Metabolite M1-1 Yn-968D1 Metabolite M7-1,M7-2 Unclear - Unclear Unclear [2]
MR010953 Yn-968D1 Metabolite M1-2 Yn-968D1 Metabolite M3-1 Unclear - Unclear Unclear [2]
MR010954 Yn-968D1 Metabolite M1-2 Yn-968D1 Metabolite M9-1 Unclear - Unclear Unclear [2]
MR010955 Yn-968D1 Metabolite M1-2 Yn-968D1 Metabolite M7-1,M7-2 Unclear - Unclear Unclear [2]
MR010956 Yn-968D1 Metabolite M1-2 Yn-968D1 Metabolite M6-9 Unclear - Unclear Unclear [2]
MR010938 Yn-968D1 Metabolite M1-3,M1-4 Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 Unclear - Unclear Unclear [2]
MR010939 Yn-968D1 Metabolite M1-3,M1-4 Yn-968D1 Metabolite M3-3 Unclear - Unclear Unclear [2]
MR010962 Yn-968D1 Metabolite M1-5 Yn-968D1 Metabolite M3-4 Unclear - Unclear Unclear [2]
MR010960 Yn-968D1 Metabolite M1-6 Yn-968D1 Metabolite M6-11 Unclear - Unclear Unclear [2]
MR010944 Yn-968D1 Metabolite M2 Yn-968D1 Metabolite M3-3 Unclear - Unclear Unclear [2]
MR014055 Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 Yn-968D1 Metabolite M4-1,M4-2,M4-3,M4-4,M4-5,M4-6,M4-9 Unclear - Unclear Unclear [2]
MR014056 Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 Yn-968D1 Metabolite M10 Unclear - Unclear Unclear [2]
MR010957 Yn-968D1 Metabolite M3-1 Yn-968D1 Metabolite M4-7 Unclear - Unclear Unclear [2]
MR010958 Yn-968D1 Metabolite M3-1 Yn-968D1 Metabolite M8-1 Unclear - Unclear Unclear [2]
MR010950 Yn-968D1 Metabolite M3-2 Yn-968D1 Metabolite M4-8 Unclear - Unclear Unclear [2]
MR010951 Yn-968D1 Metabolite M3-2 Yn-968D1 Metabolite M8-2 Unclear - Unclear Unclear [2]
MR010942 Yn-968D1 Metabolite M3-3 Yn-968D1 Metabolite M4-1,M4-2,M4-3,M4-4,M4-5,M4-6,M4-9 Unclear - Unclear Unclear [2]
MR010940 Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 Yn-968D1 Metabolite M4-1,M4-2,M4-3,M4-4,M4-5,M4-6,M4-9 Unclear - Unclear Unclear [2]
MR014053 Yn-968D1 Metabolite M6-1,M6-2,M6-3,M6-4,M6-5,M6-6,M6-7,M6-8 Yn-968D1 Metabolite M10 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 30 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
UDP-glucuronosyltransferase 1A4 (UGT1A4) DME0048 Homo sapiens
UD14_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[2]
⏷ Show the Full List of 7  DME(s)
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7648).
2 Metabolism and pharmacokinetics of novel selective vascular endothelial growth factor receptor-2 inhibitor apatinib in humans

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