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

General Information of Drug (ID: DR3424)
Drug Name
MLN4924
Synonyms
Pevonedistat; 905579-51-3; MLN4924; MLN-4924; MLN 4924; UNII-S3AZD8D215; S3AZD8D215; Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester; ((1S,2S,4R)-4-(4-(((S)-2,3-dihydro-1H-inden-1-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl)methyl sulfamate; C21H25N5O4S; [(1s,2s,4r)-4-{4-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl}-2-Hydroxycyclopentyl]methyl Sulfamate; Pevonedistat [USAN:INN]; 3gzn
Indication Myelodysplastic syndrome [ICD11: 2A37] Phase 3 [1]
Acute myelogenous leukaemia [ICD11: ICD11: 2A41] Phase 2 [2]
Advanced malignancy [ICD11: ICD11: 2A00-2F9Z] Phase 1 [3]
Nasopharyngeal carcinoma [ICD11: ICD11: 2B6B] Investigative [4]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 443.5 Topological Polar Surface Area 141
Heavy Atom Count 31 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
16720766
ChEBI ID
CHEBI:95028
CAS Number
905579-51-3
TTD Drug ID
D0ZD2M
Formula
C21H25N5O4S
Canonical SMILES
C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N
InChI
InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
InChIKey
MPUQHZXIXSTTDU-QXGSTGNESA-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
MLN4924 Metabolite M1 DM019155 N. A. Oxidation - Hydroxylation 1 [5]
MLN4924 Metabolite M16 DM019159 N. A. Conjugation - Glucuronidation 1 [5]
MLN4924 Metabolite M22,10b DM019160 N. A. Multi-steps Reaction - Glucuronidation; Hydroxylation 1 [5]
MLN4924 Metabolite M3 DM019157 N. A. Oxidation - Hydroxylation 1 [5]
MLN4924 Metabolite M7 DM019158 N. A. Oxidation - N-dealkylation 1 [5]
MLN4924 Metabolite M2 DM019156 N. A. Oxidation - Oxidation 2 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011622 MLN4924 MLN4924 Metabolite M1 Oxidation - Hydroxylation CYP3A4 ... [5]
MR011624 MLN4924 MLN4924 Metabolite M3 Oxidation - Hydroxylation CYP3A4 ... [5]
MR011626 MLN4924 MLN4924 Metabolite M7 Oxidation - N-dealkylation Unclear [5]
MR011627 MLN4924 MLN4924 Metabolite M16 Conjugation - Glucuronidation Unclear [5]
MR011628 MLN4924 MLN4924 Metabolite M22,10b Multi-steps Reaction - Glucuronidation; Hydroxylation Unclear [5]
MR011623 MLN4924 Metabolite M1 MLN4924 Metabolite M2 Oxidation - Oxidation Unclear [5]
MR011625 MLN4924 Metabolite M3 MLN4924 Metabolite M2 Oxidation - Oxidation Unclear [5]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[5]
Cytochrome P450 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[5]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[5]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[5]
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Drug discovery: Fresh target for cancer therapy. Nature. 2009 Apr 9;458(7239):709-10.
4 Promoting tumorigenesis in nasopharyngeal carcinoma, NEDD8 serves as a potential theranostic target.Cell Death Dis. 2017 Jun 1;8(6):e2834.
5 Metabolism and Disposition of [(14)C]Pevonedistat, a First-in-Class NEDD8-Activating Enzyme Inhibitor, after Intravenous Infusion to Patients with Advanced Solid Tumors

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