Details of the Drug

General Information of Drug (ID: DMKEHLD)

Drug Name
4-Dipropylamino-cyclohex-1-enecarbonitrile
Synonyms CHEMBL164631; 4-Dipropylamino-cyclohex-1-enecarbonitrile; SCHEMBL153730
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) 206.33
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H22N2
IUPAC Name
4-(dipropylamino)cyclohexene-1-carbonitrile
Canonical SMILES
CCCN(CCC)C1CCC(=CC1)C#N
InChI
InChI=1S/C13H22N2/c1-3-9-15(10-4-2)13-7-5-12(11-14)6-8-13/h5,13H,3-4,6-10H2,1-2H3
InChIKey
WKFNOWSGTCBYBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10420539
TTD ID
D02YDU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D3 receptor (D3R) TT4C8EA DRD3_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
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Conjugated enynes as nonaromatic catechol bioisosteres: synthesis, binding experiments, and computational studies of novel dopamine receptor agonis... J Med Chem. 2000 Feb 24;43(4):756-62.