Details of the Drug

General Information of Drug (ID: DMMW3L1)

Drug Name
YM-175735
Synonyms YM-175735; CHEMBL202990; BDBM18634; (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
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) 438.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H19F5N4O
IUPAC Name
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
Canonical SMILES
C[C@@H]1CN([C@H](CN1C(=O)NC2=C(C=C(C=C2)F)F)C)C3=CC(=C(C=C3)C#N)C(F)(F)F
InChI
InChI=1S/C21H19F5N4O/c1-12-11-30(20(31)28-19-6-4-15(22)7-18(19)23)13(2)10-29(12)16-5-3-14(9-27)17(8-16)21(24,25)26/h3-8,12-13H,10-11H2,1-2H3,(H,28,31)/t12-,13+/m0/s1
InChIKey
WTZSNQXSDYHCRV-QWHCGFSZSA-N
Cross-matching ID
PubChem CID
11178122
TTD ID
D0V3UU

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 (+)-(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3- yl]piperazine-1-carboxamide (YM580) as an orally po... J Med Chem. 2006 Jan 26;49(2):716-26.