Details of the Drug

General Information of Drug (ID: DMV9NP6)

Drug Name

LSN2814617

Synonyms

CHEMBL2431211; LSN2814617; SCHEMBL2161736; GTPL6395; BDBM50441231; ZINC72315650; BCP9000877; 5-[(7S)-3-tert-butyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

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)

341.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H20FN5O
IUPAC Name: 5-[(7S)-3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
Canonical SMILES: CC(C)(C)C1=NN=C2N1CC[C@@H](C2)C3=NC(=NO3)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H20FN5O/c1-18(2,3)17-22-21-14-10-12(8-9-24(14)17)16-20-15(23-25-16)11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
InChIKey: NPRJTKMKUYJGAL-LBPRGKRZSA-N

Cross-matching ID

PubChem CID: 53252525
TTD ID: D00HIH

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: 6395).
2	In vitro characterisation of the novel positive allosteric modulators of the mGlu receptor, LSN2463359 and LSN2814617, and their effects on sleep architecture and operant responding in the rat. Neuropharmacology. 2013 Jan;64:224-39.