Details of the Drug

General Information of Drug (ID: DMO3WEG)

Drug Name
RU-56187
Synonyms
RU-56187; 143782-25-6; CHEMBL1099140; 4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile; Benzonitrile,2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-; RU 56187; ACMC-20n377; AC1L318J; SCHEMBL1435262; CTK4C3806; DTXSID90162545; BDBM50317664; 2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile; 2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thioxoimidazolidin-1-yl)benzonitrile; Benzonitrile, 2-(trifluoromethyl)-4-(3,4,4-trimet
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.33
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H12F3N3OS
IUPAC Name
2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
Canonical SMILES
CC1(C(=O)N(C(=S)N1C)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
InChI
InChI=1S/C14H12F3N3OS/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
InChIKey
HLBUAKQNKJTEIU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132581
CAS Number
143782-25-6
TTD ID
D0G3IT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 messenger RNA (AR mRNA) DTT AR 4.81E-01 -0.23 -0.29
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity relationships of bioisosteric replacement of the carboxylic acid in novel androgen receptor pure antagonists. Bioorg Med Chem. 2010 May 1;18(9):3159-68.