Details of the Drug

General Information of Drug (ID: DMGVIXW)

Drug Name
4-cyclohexylamino-pyrimidine-2-carbonitrile
Synonyms 2-Cyano-pyrimidine, 5; 4-(cyclohexylamino)pyrimidine-2-carbonitrile; CHEMBL221591; BDBM19749; 927176-94-1; 2-Pyrimidinecarbonitrile, 4-(cyclohexylamino)-
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) 202.26
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H14N4
IUPAC Name
4-(cyclohexylamino)pyrimidine-2-carbonitrile
Canonical SMILES
C1CCC(CC1)NC2=NC(=NC=C2)C#N
InChI
InChI=1S/C11H14N4/c12-8-11-13-7-6-10(15-11)14-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,13,14,15)
InChIKey
UWPRHHHJGYCNGK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16108884
TTD ID
D06AZJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin K (CTSK) TTDZN01 CATK_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
Cathepsin K (CTSK) DTT CTSK 2.85E-01 -1.14 -2.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2-Cyano-pyrimidines: a new chemotype for inhibitors of the cysteine protease cathepsin K. J Med Chem. 2007 Feb 22;50(4):591-4.