Details of the Drug

General Information of Drug (ID: DMUPJWH)

• Drug Name: YM-598

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Phase 2	[1]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 529.6
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 9
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 10
• Chemical Identifiers:
  Formula: C24H20KN5O5S
  IUPAC Name: potassium;[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-[(E)-2-phenylethenyl]sulfonylazanide
  Canonical SMILES: COC1=CC=CC=C1OC2=C(N=C(N=C2OC)C3=NC=CC=N3)[N-]S(=O)(=O)/C=C/C4=CC=CC=C4.[K+]
  InChI: InChI=1S/C24H20N5O5S.K/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22;/h3-16H,1-2H3;/q-1;+1/b16-13+
  InChIKey: WOPWEXSDEXIRNG-ZUQRMPMESA-N
• Cross-matching ID:
  PubChem CID: 12093171
  CAS Number: 342005-82-7
  TTD ID: D0XR7C

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

• ICD Disease Classification: 02 Neoplasm
• Disease Class: ICD-11: 2C82 Prostate cancer
• The Studied Tissue: Prostate
• The Studied Disease: Prostate cancer [ICD-11:2C82]

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] ClinicalTrials.gov (NCT00050297) YM598 in Patients With Rising PSA After Initial Therapy for Localized Prostate Cancer. U.S. National Institutes of Health.
• [2] Role of the endothelin axis and its antagonists in the treatment of cancer. Br J Pharmacol. 2011 May; 163(2): 220-233.