Details of the Drug

General Information of Drug (ID: DMHQCRU)

Drug Name
(4-Ethynyl-cyclohex-3-enyl)-dipropyl-amine
Synonyms 4-ethynyl-N,N-dipropylcyclohex-3-enamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 205.34
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C14H23N
IUPAC Name
4-ethynyl-N,N-dipropylcyclohex-3-en-1-amine
Canonical SMILES
CCCN(CCC)C1CCC(=CC1)C#C
InChI
InChI=1S/C14H23N/c1-4-11-15(12-5-2)14-9-7-13(6-3)8-10-14/h3,7,14H,4-5,8-12H2,1-2H3
InChIKey
IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4420454
TTD ID
D0O1PM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [2]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_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 D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
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.
2 Novel D3 selective dopaminergics incorporating enyne units as nonaromatic catechol bioisosteres: synthesis, bioactivity, and mutagenesis studies. J Med Chem. 2008 Nov 13;51(21):6829-38.