Details of the Drug

General Information of Drug (ID: DM2YIZH)

Drug Name
NCX-1000
Synonyms Nitric oxide ursodiol derivative, NicOx/Axcan; UDCA derivative, NicOx/Axcan; Ursodeoxycholic acid derivative, NicOx/Axcan
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 685.8
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C38H55NO10
IUPAC Name
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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
Cross-matching ID
PubChem CID
129628949
CAS Number
401519-96-8
UNII
V9G7HR5L1Q
DrugBank ID
DB16026
TTD ID
D09BTK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase (CASP) TTZY5KP NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 Liver delivery of NO by NCX-1000 protects against acute liver failure and mitochondrial dysfunction induced by APAP in mice. Br J Pharmacol. 2004 Sep;143(1):33-42.