Details of the Drug

General Information of Drug (ID: DMXPBL5)

Drug Name	N-alkylamide derivative 1
Synonyms	PMID28067079-Compound-48
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	401.9
	Logarithm of the Partition Coefficient (xlogp)	4.1
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C19H20ClN5OS IUPAC Name N-[1-[5-chloro-6-[(6-methylpyridin-3-yl)amino]pyridin-3-yl]butyl]-1,3-thiazole-2-carboxamide Canonical SMILES CCCC(C1=CC(=C(N=C1)NC2=CN=C(C=C2)C)Cl)NC(=O)C3=NC=CS3 InChI InChI=1S/C19H20ClN5OS/c1-3-4-16(25-18(26)19-21-7-8-27-19)13-9-15(20)17(23-10-13)24-14-6-5-12(2)22-11-14/h5-11,16H,3-4H2,1-2H3,(H,23,24)(H,25,26) InChIKey QMMHYPPKJAWXON-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 118204326 TTD ID D0KG5I

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	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

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)

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References

1	mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.