Details of the Drug

General Information of Drug (ID: DMX3CYG)

Drug Name

PMID17532216C2f

Synonyms

GTPL6342; BDBM50214087

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)

415.9

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H14ClN5O3S
IUPAC Name: 4-[5-(4-chlorophenyl)-6-methyl-4-oxopyrazolo[3,4-d]pyrimidin-1-yl]benzenesulfonamide
Canonical SMILES: CC1=NC2=C(C=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(=O)N1C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-4-2-12(19)3-5-13)10-21-24(17)14-6-8-15(9-7-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
InChIKey: VRNFEVMRDQNBHD-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	Rapid hit to lead evaluation of pyrazolo[3,4-d]pyrimidin-4-one as selective and orally bioavailable mGluR1 antagonists. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4303-7.