Details of the Drug

General Information of Drug (ID: DMY782R)

Drug Name

3-(2-methylbenzo[d]thiazol-5-yl)benzonitrile

Synonyms

CHEMBL244585; 3-(2-methylbenzo[d]thiazol-5-yl)benzonitrile

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

250.32

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H10N2S
IUPAC Name: 3-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile
Canonical SMILES: CC1=NC2=C(S1)C=CC(=C2)C3=CC=CC(=C3)C#N
InChI: InChI=1S/C15H10N2S/c1-10-17-14-8-13(5-6-15(14)18-10)12-4-2-3-11(7-12)9-16/h2-8H,1H3
InChIKey: QCTQEXSACACMOJ-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 5 (mGluR5)	TTHS256	GRM5_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery of heterobicyclic templates for novel metabotropic glutamate receptor subtype 5 antagonists. Bioorg Med Chem Lett. 2007 Jun 1;17(11):2987-91.