Details of the Drug

General Information of Drug (ID: DMZRE6X)

Drug Name

VU0404251

Synonyms

1276013-77-4; CHEMBL2151817; (r)-6-(3-fluorobenzyloxy)-n-(1,2,2-trimethylpropyl)nicotinamide; VU0404251; SCHEMBL6928852; GTPL6410; ZINC68267021; BDBM50392432; AKOS027446878; KB-186257; (R)-6-(3-Fluoro-benzyloxy)-N-(1,2,2-trimethyl-propyl)-nicotinamide

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

330.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H23FN2O2
IUPAC Name: N-[(2R)-3,3-dimethylbutan-2-yl]-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
Canonical SMILES: C[C@H](C(C)(C)C)NC(=O)C1=CN=C(C=C1)OCC2=CC(=CC=C2)F
InChI: InChI=1S/C19H23FN2O2/c1-13(19(2,3)4)22-18(23)15-8-9-17(21-11-15)24-12-14-6-5-7-16(20)10-14/h5-11,13H,12H2,1-4H3,(H,22,23)/t13-/m1/s1
InChIKey: VOYBJCDMLJODRK-CYBMUJFWSA-N

Cross-matching ID

PubChem CID: 58368068
TTD ID: D09QUN

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 (allosteric modulator)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6410).
2	Optimization of an ether series of mGlu5 positive allosteric modulators: molecular determinants of MPEP-site interaction crossover. Bioorg Med Chem Lett. 2012 Oct 15;22(20):6481-5.