Details of the Drug

General Information of Drug (ID: DMEBM19)

Drug Name

PMID21688779C22a

Synonyms

TC-N 22A; 1314140-00-5; GTPL6231; MolPort-023-277-166; BDBM50353290; ZINC72118775; AKOS024458120; NCGC00371008-01

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)

283.35

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H13N5S
IUPAC Name: N-pyridin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
Canonical SMILES: C1CC2=C(C=NN2)C3=C(C1)SC(=N3)NC4=CC=CC=N4
InChI: InChI=1S/C14H13N5S/c1-2-7-15-12(6-1)17-14-18-13-9-8-16-19-10(9)4-3-5-11(13)20-14/h1-2,6-8H,3-5H2,(H,16,19)(H,15,17,18)
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 4 (mGluR4)	TTICZ1O	GRM4_HUMAN	Modulator (allosteric modulator)	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem. 2011 Jul 28;54(14):5070-81.