Details of the Drug

General Information of Drug (ID: DM5D9UT)

• Drug Name: RU-59063
• Synonyms: 155180-53-3; 4-(3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile; 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile; RU-59063; RU 59063; CHEMBL331820; AK134187; AC1L53SM; SCHEMBL1714908; CTK4C8567; DTXSID50165850; MolPort-027-950-495; FIDNKDVRTLFETI-UHFFFAOYSA-N; ZINC1538191; BDBM50091400; 6064AJ; AKOS016845838; TRA0008920; RU59063; DS-4755; SY008557; CJ-05279; AJ-26835

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 385.4
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C17H18F3N3O2S
  IUPAC Name: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
  Canonical SMILES: CC1(C(=O)N(C(=S)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
  InChI: InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
  InChIKey: FIDNKDVRTLFETI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 197655
  CAS Number: 155180-53-3
  TTD ID: D07KOY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor (AR)	TTS64P2	ANDR_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor (AR)	DTT	AR	2.13E-01	-0.07	-0.11

References

• [1] Design, synthesis, and pharmacological characterization of 4-[4, 4-dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl]- 2-iodobenzonitrile... J Med Chem. 2000 Aug 24;43(17):3344-7.