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

General Information of Drug (ID: DR1250)
Drug Name
NCI-C55743
Synonyms
Angicap; Antora; Arcotrate; Baritrate; Cardiacap; Corpent; Deltrate-20; Dipentrate; Duotrate; Erinit; Hasethrol; Kaytrate; Lowetrate; Metranil; Mycardol; Neopentanetetrayl nitrate; Niperyth; Nitrinal; Nitrolong; Nitropenta; Nitropentaerythrite; Nitropentaerythritol; Nitrotalans; PENTAERYTHRITOL TETRANITRATE; Pentaerithrityl tetranitrate; Pentafin; Pentanitrine; Pentanitrol; Penthrit; Penthrite; Pentitrate; Pentrate; Pentrite; Pentritol; Pergitral; Peridex-LA; Peritrate; Perityl; Quintrate; Subicard; Tanipent; Tetrasule; Vasodiatol; PETN; Pentaerythritol tetranitrate
Indication Foetal growth restriction [ICD11: KA20] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 316.14 Topological Polar Surface Area 220
Heavy Atom Count 21 Rotatable Bond Count 8
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
6518
ChEBI ID
CHEBI:25879
CAS Number
78-11-5
TTD Drug ID
D0W9TE
Formula
C5H8N4O12
Canonical SMILES
C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
InChIKey
TZRXHJWUDPFEEY-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
2,2-bis-[(nitrooxy)methyl]-pro-panedial DM003344 N. A. Reduction - Reduction 1 [3]
3-hydroxy-2,2-bis-[(nitrooxy)methyl]propanal DM003345
9815935
Reduction - Reduction 1 [3]
Pentaerythritol dinitrate DM003347
6451293
Reduction - Reduction 1 [3]
Pentaerythritol trinitra DM003346 N. A. Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003779 NCI-C55743 3-hydroxy-2,2-bis-[(nitrooxy)methyl]propanal Reduction - Reduction Unclear [3]
MR003780 NCI-C55743 2,2-bis-[(nitrooxy)methyl]-pro-panedial Reduction - Reduction Unclear [3]
MR003781 NCI-C55743 Pentaerythritol trinitra Reduction - Reduction onr [3]
MR003782 NCI-C55743 Pentaerythritol dinitrate Reduction - Reduction onr [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase 2 (ALDH2) DME0077 Homo sapiens
ALDH2_HUMAN
1.2.1.3
[2]
Pentaerythritol tetranitrate reductase (onr) DMEN095 Enterobacter cloacae
P71278_ENTCL
Not Available [3]
References
1 ClinicalTrials.gov (NCT03669185) Pentaerithrityl Tetranitrate (PETN) for Secondary Prevention of Intrauterine Growth Restriction.
2 OSHA Occupational Chemical Database: drug information.
3 Degradation of pentaerythritol tetranitrate by Enterobacter cloacae PB2

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