Details of the Drug

General Information of Drug (ID: DMDO9AJ)

Drug Name

PMID25313322C15

Synonyms

GTPL7803; BDBM50030783

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)

360.2

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H15Cl2N5
IUPAC Name: 4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
Canonical SMILES: CNC1=NC(=CC(=N1)NCC2=C(C=C(C=C2)Cl)Cl)C3=CC=CC=N3
InChI: InChI=1S/C17H15Cl2N5/c1-20-17-23-15(14-4-2-3-7-21-14)9-16(24-17)22-10-11-5-6-12(18)8-13(11)19/h2-9H,10H2,1H3,(H2,20,22,23,24)
InChIKey: HOVRMCPKCWLHJS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
G-protein coupled receptor 39 (GPR39)	TTTPCNU	GPR39_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of 2-Pyridylpyrimidines as the First Orally Bioavailable GPR39 Agonists. ACS Med Chem Lett. 2014 Aug 4;5(10):1114-8.