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

General Information of Drug (ID: DR1090)
Drug Name
Midostaurin
Synonyms
Midostaurin; Midostaurin (PKC412); Midostaurin (USAN/INN); Midostaurin [USAN:INN]; N-Benzoylstaurosporine; PKC 412; PKC-412; PKC412; Benzoylstaurosporine; RYDAPT; Rydapt (TN); midostaurin-pkc412; 120685-11-2; 4'-N-Benzoylstaurosporine; CGP 41231; CGP-41251; CHEBI:63452; CHEMBL608533; Cgp 41 251; Cgp 41251; ID912S5VON; N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide; UNII-ID912S5VON
Indication Mastocytosis [ICD11: 2A21] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 570.6 Topological Polar Surface Area 77.7
Heavy Atom Count 43 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
9829523
PubChem SID
14788708 ; 14935507 ; 22395186 ; 44927646 ; 47206756 ; 53786846 ; 57373453 ; 79311635 ; 99302777 ; 103734272 ; 123105168 ; 124659175 ; 124950161 ; 134348392 ; 135061643 ; 135610396 ; 137241200 ; 143298037 ; 172918683 ; 174006478 ; 177748492 ; 178102329 ; 179149698 ; 184812273 ; 198965438 ; 210274665 ; 210280297 ; 223656331 ; 233822082 ; 241376205 ; 248897758 ; 249617730 ; 252156932
ChEBI ID
CHEBI:63452
CAS Number
120685-11-2
TTD Drug ID
D07NVU
Formula
C35H30N4O4
Canonical SMILES
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
InChI
1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
InChIKey
BMGQWWVMWDBQGC-IIFHNQTCSA-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
CGP 52421 DM004429
137552093
Oxidation - 7-hydroxylation 1 [3] , [4]
CGP 62221 DM004430
11261445
Oxidation - O-demethylation 1 [3]
Midostaurin Metabolite P6 DM001360
243
Unclear 1 [2]
Midostaurin Metabolite P6B DM001361
464
Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004753 Midostaurin Midostaurin Metabolite P6 Unclear Unclear [2]
MR004755 Midostaurin CGP 52421 Oxidation - 7-hydroxylation CYP3A4 [3], [4]
MR004756 Midostaurin CGP 62221 Oxidation - O-demethylation CYP3A4 [3]
MR004754 Midostaurin Metabolite P6 Midostaurin Metabolite P6B Unclear Unclear [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 Midostaurin was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Midostaurin, a novel protein kinase inhibitor for the treatment of acute myelogenous leukemia: insights from human absorption, metabolism, and excretion studies of a BDDCS II drug. Drug Metab Dispos. 2017 May;45(5):540-555.
3 Midostaurin: an emerging treatment for acute myeloid leukemia patients
4 Target interaction profiling of midostaurin and its metabolites in neoplastic mast cells predicts distinct effects on activation and growth

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