Details of the Drug

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]

• #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 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

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.