General Information of Drug (ID: DMRPUEC)

Drug Name
EDONENTAN HYDRATE
Synonyms Edonentan hydrate < USAN; BMS-207940 (anhydrous); BMS-207940-02; N-[2'-(4,5-Dimethylisoxazol-3-ylsulfamoyl)-4-(2-oxazolyl)biphenyl-2-ylmethyl]-N,3,3-trimethylbutyramide hydrate
Indication
Disease Entry ICD 11 Status REF
Pulmonary arterial hypertension BB01.0 Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1
Molecular Weight 554.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C28H34N4O6S
IUPAC Name
N-[[2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,3,3-trimethylbutanamide;hydrate
Canonical SMILES
CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)CC(C)(C)C)C.O
InChI
InChI=1S/C28H32N4O5S.H2O/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5;/h7-15H,16-17H2,1-6H3,(H,30,31);1H2
InChIKey
VRUJTPHFVRXEPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
156689
CAS Number
264609-13-4
TTD ID
D03MUM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pulmonary arterial hypertension
ICD Disease Classification BB01.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800015788)
2 US patent application no. 9,062,094, Dipeptide-based prodrug linkers for aliphatic amine-containing drugs.