Details of the Drug

General Information of Drug (ID: DMB5XDM)

Drug Name	Bicyclic heteroaryl carboxamide analog 1
Synonyms	PMID28067079-Compound-101
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	330.3
	Logarithm of the Partition Coefficient (xlogp)	2.4
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C15H11FN4O2S IUPAC Name 3-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide Canonical SMILES CC1=CSC(=N1)NC(=O)C2=CC(=CC(=C2)F)OC3=CN=CN=C3 InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21) InChIKey AXVLPJHYYFHCHK-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 50990953 TTD ID D0CI3E

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.