Details of the Drug

General Information of Drug (ID: DMNT5BF)

Drug Name
4-cycloheptyl-6-propylpyrimidine-2-carbonitrile
Synonyms CHEMBL1085423; 4-cycloheptyl-6-propylpyrimidine-2-carbonitrile; SCHEMBL5796281
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) 243.35
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H21N3
IUPAC Name
4-cycloheptyl-6-propylpyrimidine-2-carbonitrile
Canonical SMILES
CCCC1=CC(=NC(=N1)C#N)C2CCCCCC2
InChI
InChI=1S/C15H21N3/c1-2-7-13-10-14(18-15(11-16)17-13)12-8-5-3-4-6-9-12/h10,12H,2-9H2,1H3
InChIKey
UOAUUFFKQMFGTJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11694425
TTD ID
D0U4TY

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]
Cathepsin S (CTSS) TTUMQVO CATS_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 Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1524-7.