Details of the Drug

General Information of Drug (ID: DMMRY0Z)

Drug Name

NPS-2390

Synonyms

N-(Adamantan-1-yl)quinoxaline-2-carboxamide; NPS 2390; 226878-01-9; NPS2390; N-(1-adamantyl)quinoxaline-2-carboxamide; CHEMBL399160; N-(adamantan-1-yl)quinoxaline-2-carboxamide; quinoxaline-2-carboxylic acid adamantan-1-ylamide; N-tricyclo[33113,7]dec-1-yl-2-quinoxalinecarboxamide; AC1OF2ZL; SCHEMBL659603; GTPL1384; NPS-239; DTXSID10427729; MolPort-003-351-281; ZKFVOZCCAXQXBU-UHFFFAOYSA-N; ZINC3966256; PDSP2_001301; BDBM50231744; PDSP1_001317; AKOS001304198; NPS-2390 solution, 30 mM in DMSO; N-(1-Adamantyl)-2-quinoxalinecarboxamide; Quinoxaline-2-carboxylic acid adamantan-1-ylamide

Indication

Disease Entry	ICD 11	Status	REF
Cerebrovascular ischaemia	8B1Z	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

307.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H21N3O
IUPAC Name: N-(1-adamantyl)quinoxaline-2-carboxamide
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NC5=CC=CC=C5N=C4
InChI: InChI=1S/C19H21N3O/c23-18(17-11-20-15-3-1-2-4-16(15)21-17)22-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,22,23)
InChIKey: ZKFVOZCCAXQXBU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7067728
CAS Number: 226878-01-9
TTD ID: D0W0XM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular calcium-sensing receptor (CASR)	TTBUYHA	CASR_HUMAN	Modulator	[2]
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Cerebrovascular ischaemia

ICD Disease Classification

8B1Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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: 1384).
2	The Extracellular Calcium-Sensing Receptor (CASR) Regulates Gonadotropins-Induced Meiotic Maturation of Porcine Oocytes.Biol Reprod.2015 Dec;93(6):131.
3	Positive and negative modulation of group I metabotropic glutamate receptors. J Med Chem. 2008 Feb 14;51(3):634-47.