Details of the Drug

General Information of Drug (ID: DMAI9Y0)

Drug Name

GR 128107

Synonyms

L000276; GR-128107; GR128107

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)

272.34

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H20N2O2
IUPAC Name: 1-[3-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
Canonical SMILES: CC(=O)N1CCCC(C1)C2=CNC3=C2C=C(C=C3)OC
InChI: InChI=1S/C16H20N2O2/c1-11(19)18-7-3-4-12(10-18)15-9-17-16-6-5-13(20-2)8-14(15)16/h5-6,8-9,12,17H,3-4,7,10H2,1-2H3
InChIKey: RBINAFTXZHPTNU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melatonin receptor type 1A (MTNR1A)	TT0WAIE	MTR1A_HUMAN	Agonist	[2]

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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
Melatonin receptor type 1A (MTNR1A)	DTT	MTNR1A	5.71E-01	-0.08	-0.54

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1348).
2	The putative melatonin receptor antagonist GR128107 is a partial agonist on Xenopus laevis melanophores. Br J Pharmacol. 1999 Mar;126(5):1237-45.