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

General Information of Drug (ID: DR3264)
Drug Name
NCX-1000
Synonyms Nitric oxide ursodiol derivative, NicOx/Axcan; UDCA derivative, NicOx/Axcan; Ursodeoxycholic acid derivative, NicOx/Axcan
Indication Cardiovascular disease [ICD11: BA00-BE2Z] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 685.8 Topological Polar Surface Area 157
Heavy Atom Count 49 Rotatable Bond Count 15
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
129628949
CAS Number
401519-96-8
TTD Drug ID
D09BTK
Formula
C38H55NO10
Canonical SMILES
C[C@H](CCC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI
InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1
InChIKey
WTAVOESJEWSDJC-OBOLPPCUSA-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
NCX 2057 DM016459
101537475
Unclear - Unclear 1 [2]
UDCA DM003403
31401
Unclear - Unclear 1 [2]
Denitrated-NCX 2057 DM019279 N. A. Unclear - Unclear 2 [2]
FA DM015294
445858
Unclear - Unclear 2 [2]
Hydroxy-butyl nitrate DM015917
15356836
Unclear - Unclear 2 [2]
1,4butandiol DM014915
8064
Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011803 NCX-1000 NCX 2057 Unclear - Unclear Unclear [2]
MR011808 NCX-1000 UDCA Unclear - Unclear Unclear [2]
MR011804 NCX 2057 Hydroxy-butyl nitrate Unclear - Unclear Unclear [2]
MR011805 NCX 2057 Denitrated-NCX 2057 Unclear - Unclear Unclear [2]
MR011806 NCX 2057 Ferulic acid Unclear - Unclear Unclear [2]
MR011807 Hydroxy-butyl nitrate 1,4butandiol Unclear - Unclear Unclear [2]
⏷ Show the Full List of 6 MR(s)
References
1 ClinicalTrials.gov (NCT00414869) Preliminary Efficacy and Tolerability of NCX-1000 After Repeated Oral Doses in Patients With Elevated Portal Pressure. U.S. National Institutes of Health.
2 Treatment of portal hypertension with NCX-1000, a liver-specific NO donor. A review of its current status

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