Details of the Drug

General Information of Drug (ID: DMFRQJ3)

Drug Name
2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one
Synonyms
864224-08-8; 2-(PHENYLETHYNYL)-7,8-DIHYDROQUINOLIN-5(6H)-ONE; CHEMBL252956; 2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one; 5(6H)-Quinolinone, 7,8-dihydro-2-(phenylethynyl)-; SCHEMBL4325876; 2-(2-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one; CTK3C7284; DTXSID10464098; XOUDFZJCSDKXLG-UHFFFAOYSA-N; ZINC28967975; BDBM50231741; AKOS025146642; SC-68865; AK164588; AS-41243; 2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one, 98%
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) 247.29
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H13NO
IUPAC Name
2-(2-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one
Canonical SMILES
C1CC2=C(C=CC(=N2)C#CC3=CC=CC=C3)C(=O)C1
InChI
InChI=1S/C17H13NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-8H2
InChIKey
XOUDFZJCSDKXLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11379626
CAS Number
864224-08-8
TTD ID
D0QE3C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_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 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Positive and negative modulation of group I metabotropic glutamate receptors. J Med Chem. 2008 Feb 14;51(3):634-47.