Details of the Drug

General Information of Drug (ID: DM4ATLM)

Drug Name

PMID23084894C9n

Synonyms

GTPL6362; BDBM50401677

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)

371.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C17H14FN5O2S
IUPAC Name: 13-(dimethylamino)-5-(2-fluoro-4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Canonical SMILES: CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=C(C=C(C=C4)OC)F)SC2=NC=N1
InChI: InChI=1S/C17H14FN5O2S/c1-22(2)15-12-13-14(26-16(12)20-7-19-15)17(24)23(8-21-13)11-5-4-9(25-3)6-10(11)18/h4-8H,1-3H3
InChIKey: XUSKBQJCEPMVBM-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 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Modulator (allosteric modulator)	[1]

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Molecular Interaction Atlas (MIA)

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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 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

Molecular Expression Atlas (MEA)

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References

1	Synthesis and SAR development of novel mGluR1 antagonists for the treatment of chronic pain. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7223-6.