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]
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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

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.