Details of the Drug

General Information of Drug (ID: DMCL6H3)

Drug Name

PMID24900608C1

Synonyms

GTPL7800; BDBM50443616

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)

352.8

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H17ClN6
IUPAC Name: 6-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
Canonical SMILES: C1CN(CCN1CC2=CN3C=C(C=CC3=N2)Cl)C4=NC=C(C=C4)C#N
InChI: InChI=1S/C18H17ClN6/c19-15-2-4-18-22-16(13-25(18)11-15)12-23-5-7-24(8-6-23)17-3-1-14(9-20)10-21-17/h1-4,10-11,13H,5-8,12H2
InChIKey: UGDJVSURAKMIPU-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	Chemical Probe Identification Platform for Orphan GPCRs Using Focused Compound Screening: GPR39 as a Case Example. ACS Med Chem Lett. 2013 Sep 16;4(11):1079-84.