Details of the Drug

General Information of Drug (ID: DM5TDEW)

Drug Name

A-846714

Synonyms

JMC516547 Compound 2; A-846714; 2-Aminopyrimidine analog., 4; SCHEMBL2166660; CHEMBL494678; BDBM26229

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

294.35

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H18N6
IUPAC Name: 4-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
Canonical SMILES: CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=C(C=C3)C#N)N
InChI: InChI=1S/C16H18N6/c1-21-6-8-22(9-7-21)15-10-14(19-16(18)20-15)13-4-2-12(11-17)3-5-13/h2-5,10H,6-9H2,1H3,(H2,18,19,20)
InChIKey: QFKQUMBUFVKQBH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Histamine H4 receptor (H4R)	DTT	HRH4	1.32E-01	0.1	0.9

Molecular Expression Atlas (MEA)

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References

1	Rotationally constrained 2,4-diamino-5,6-disubstituted pyrimidines: a new class of histamine H4 receptor antagonists with improved druglikeness and... J Med Chem. 2008 Oct 23;51(20):6547-57.