Details of the Drug

General Information of Drug (ID: DMKT7MD)

Drug Name	Bicyclic heteroaryl carboxamide analog 2
Synonyms	PMID28067079-Compound-102
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	342.3
	Logarithm of the Partition Coefficient (xlogp)	2.3
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C17H12F2N4O2 IUPAC Name N-(5-fluoropyridin-2-yl)-4-(5-fluoropyridin-3-yl)oxy-6-methylpyridine-2-carboxamide Canonical SMILES CC1=CC(=CC(=N1)C(=O)NC2=NC=C(C=C2)F)OC3=CC(=CN=C3)F InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24) InChIKey MBSANIMQXDBICP-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 60197821 TTD ID D0QE8S

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.