Details of the Drug

General Information of Drug (ID: DMJGAFV)

Drug Name
(E)-4,4-Dimethyl-1-quinolin-3-yl-pent-1-en-3-one
Synonyms CHEMBL572128; (E)-4,4-dimethyl-1-quinolin-3-yl-pent-1-en-3-one; SCHEMBL5503755
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) 239.31
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H17NO
IUPAC Name
(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one
Canonical SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=CC=CC=C2N=C1
InChI
InChI=1S/C16H17NO/c1-16(2,3)15(18)9-8-12-10-13-6-4-5-7-14(13)17-11-12/h4-11H,1-3H3/b9-8+
InChIKey
XROFVTPRFZVYMN-CMDGGOBGSA-N
Cross-matching ID
PubChem CID
11644388
TTD ID
D06GPP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 1 (mGluR1) TTVBPDM GRM1_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
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.31E-01 -0.05 -0.2
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.46E-02 0.11 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synergism of virtual screening and medicinal chemistry: identification and optimization of allosteric antagonists of metabotropic glutamate recepto... Bioorg Med Chem. 2009 Aug 1;17(15):5708-15.