Details of the Drug

General Information of Drug (ID: DMITDEB)

Drug Name

PMID17064898C29

Synonyms

GTPL6208

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)

318.4

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H26N4O2
IUPAC Name: N-cyclohexyl-5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide
Canonical SMILES: C1CCC(CC1)NC(=O)C2=CN=C(C=N2)N3CCC(CC3)CO
InChI: InChI=1S/C17H26N4O2/c22-12-13-6-8-21(9-7-13)16-11-18-15(10-19-16)17(23)20-14-4-2-1-3-5-14/h10-11,13-14,22H,1-9,12H2,(H,20,23)
InChIKey: JKQOZEOZKKMWQL-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	Structure-activity relationships of novel non-competitive mGluR1 antagonists: a potential treatment for chronic pain. Bioorg Med Chem Lett. 2007 Jan 15;17(2):486-90.