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

General Information of Drug (ID: DR3470)
Drug Name
Ag-221
Synonyms AG-221 (IDH2 inhibitor)
Indication Acute myelogenous leukaemia [ICD11: 2A41] Phase 3 [1]
Acute myeloid leukaemia [ICD11: ICD11: 2A60] Phase 1/2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 473.4 Topological Polar Surface Area 109
Heavy Atom Count 33 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
89683805
ChEBI ID
CHEBI:145374
CAS Number
1446502-11-9
TTD Drug ID
D0K7FT
Formula
C19H17F6N7O
Canonical SMILES
CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O
InChI
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
InChIKey
DYLUUSLLRIQKOE-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
AGI-16903 DM006391
86582944
Oxidation - N-Dealkylation of secondary arylalkylamine AndFromCyProduct 1 Human
ENASIDENIB MESYLATE M1 PDM013545
88703
Oxidation - N-Dealkylation of secondary arylalkylamine AndFromCyProduct 1 Human
ENASIDENIB MESYLATE M10 PDM013554 N. A. Oxidation - Pyridine N-oxidation 1 Human
ENASIDENIB MESYLATE M11 PDM013555
133083019
Oxidation - Hydroxylation of terminal methyl 1 Human
ENASIDENIB MESYLATE M12 PDM013556 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
ENASIDENIB MESYLATE M3 PDM013547 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
ENASIDENIB MESYLATE M4 PDM013548 N. A. Oxidation - SNP-Oxidation from CyProduct 1 Human
ENASIDENIB MESYLATE M9 PDM013553 N. A. Oxidation - Pyridine N-oxidation 1 Human
ENASIDENIB MESYLATE M5 PDM013549 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
ENASIDENIB MESYLATE M6 PDM013550 N. A. Conjugation - Glucuronidation of primary aromatic amine 2 Human
ENASIDENIB MESYLATE M7 PDM013551 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
ENASIDENIB MESYLATE M8 PDM013552 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A4 (UGT1A4) DME0048 Homo sapiens
UD14_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DME0042 Homo sapiens
UD19_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Homo sapiens
UDB15_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[3]
⏷ Show the Full List of 13  DME(s)
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT02273739) Study of Orally Administered AG-221 in Subjects With Advanced Solid Tumors, Including Glioma, and With Angioimmunoblastic T-cell Lymphoma, With an IDH2 Mutation. U.S.National Institutes of Health.
3 DrugBank(Pharmacology-Metabolism):Ag-221

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