Details of the Drug

General Information of Drug (ID: DM123TU)

Drug Name

PMID22420767C42

Synonyms

GTPL5794

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)

447.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H24Cl2N4O2
IUPAC Name: 3-(3,4-dichlorocyclohexyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
Canonical SMILES: CC1=C(C=NC2=C(C=NN12)C3CCC(C(C3)Cl)Cl)C(=O)NCCOC4=CC=CC=C4
InChI: InChI=1S/C22H24Cl2N4O2/c1-14-17(22(29)25-9-10-30-16-5-3-2-4-6-16)12-26-21-18(13-27-28(14)21)15-7-8-19(23)20(24)11-15/h2-6,12-13,15,19-20H,7-11H2,1H3,(H,25,29)
InChIKey: BHDJYYFELGTSTL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acid receptor (HCAR2)	TTWNV8U	HCAR2_HUMAN	Modulator (allosteric modulator)	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel 3,6,7-substituted pyrazolopyrimidines as positive allosteric modulators for the hydroxycarboxylic acid receptor 2 (GPR109A). J Med Chem. 2012 Apr 12;55(7):3563-7.