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

General Information of Drug (ID: DR5452)
Drug Name
Avapritinib
Synonyms
1703793-34-3; UNII-513P80B4YJ; 513P80B4YJ; (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine; Avapritinib [INN]; BLU-285 (Avapritinib); SCHEMBL16652297; EX-A1366; BCP20175; CS-7577; ACN-051245; HY-101561; (S)-1-(4-fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)ethanamine
Indication Gastrointestinal stromal tumour [ICD11: 2B5B] Approved [1]
Mastocytosis [ICD11: ICD11: 2A21] Phase 1 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 498.6 Topological Polar Surface Area 106
Heavy Atom Count 37 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
118023034
CAS Number
1703793-34-3
TTD Drug ID
D0UO2P
Formula
C26H27FN10
Canonical SMILES
C[C@](C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)C)N
InChI
InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1
InChIKey
DWYRIWUZIJHQKQ-SANMLTNESA-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
M499 DM005005 N. A. Oxidation - Oxidationn deamination 1 [3]
M690 DM005004 N. A. Conjugation - Hydroxy glucuronidation 1 [3]
Unclear DM009999 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005428 Avapritinib Unclear Unclear CYP3A4 [3]
MR005429 Avapritinib M690 Conjugation - Hydroxy glucuronidation CYP3A4 ... [3]
MR005430 Avapritinib M499 Oxidation - Oxidationn deamination UGT1A3 [3]
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
[3]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[4]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[4]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[3]
⏷ Show the Full List of 6  DME(s)
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 FDA label:Avapritinib
4 Avapritinib: First Approval

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