Details of the Drug

General Information of Drug (ID: DMCQ6J8)

Drug Name

3-Cyclohexylethynyl-6,7-dimethoxy-quinoline

Synonyms

CHEMBL63575; 3-Cyclohexylethynyl-6,7-dimethoxy-quinoline; SCHEMBL8172563; MBQNQJQVMOFJOD-UHFFFAOYSA-N; ZINC8552727; BDBM50039040

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): 1

Molecular Weight (mw)

295.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H21NO2
IUPAC Name: 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline
Canonical SMILES: COC1=CC2=CC(=CN=C2C=C1OC)C#CC3CCCCC3
InChI: InChI=1S/C19H21NO2/c1-21-18-11-16-10-15(9-8-14-6-4-3-5-7-14)13-20-17(16)12-19(18)22-2/h10-14H,3-7H2,1-2H3
InChIKey: MBQNQJQVMOFJOD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-derived growth factor receptor alpha (PDGFRA)	TT8FYO9	PGFRA_HUMAN	Inhibitor	[1]
Platelet-derived growth factor receptor beta (PDGFRB)	TTI7421	PGFRB_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
Platelet-derived growth factor receptor beta (PDGFRB)	DTT	PDGFRB	5.35E-10	0.36	0.89

Molecular Expression Atlas (MEA)

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References

1	A new series of PDGF receptor tyrosine kinase inhibitors: 3-substituted quinoline derivatives. J Med Chem. 1994 Jul 8;37(14):2129-37.