Details of the Drug

General Information of Drug (ID: DMX80BL)

Drug Name

R214127

Synonyms

HXUSRWUBSYSWII-UHFFFAOYSA-N; CHEMBL369459; 409345-76-2; R 214127; Ethanone, 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-phenyl-; 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-phenylethanone; [3H]R214127; [3H]-R214127; SCHEMBL662314; R-214127; GTPL1391; GTPL6336; CTK1D4173; DTXSID20440505; ZINC3817902; PDSP2_000348; PDSP1_000350; BDBM50163606; AKOS028110267; L022369; 1-(3,4-Dihydro-2H-1-oxa-9-aza-anthracen-6-yl)-2-phenyl-ethanone; R 214127

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)

303.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H17NO2
IUPAC Name: 1-(3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl)-2-phenylethanone
Canonical SMILES: C1CC2=C(N=C3C=CC(=CC3=C2)C(=O)CC4=CC=CC=C4)OC1
InChI: InChI=1S/C20H17NO2/c22-19(11-14-5-2-1-3-6-14)15-8-9-18-17(12-15)13-16-7-4-10-23-20(16)21-18/h1-3,5-6,8-9,12-13H,4,7,10-11H2
InChIKey: HXUSRWUBSYSWII-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10470232
CAS Number: 409345-76-2
TTD ID: D0N2TF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Modulator (allosteric modulator)	[2]

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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

Discovery agent

ICD Disease Classification

N.A.

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: 1391).
2	[3H]R214127: a novel high-affinity radioligand for the mGlu1 receptor reveals a common binding site shared by multiple allosteric antagonists. Mol Pharmacol. 2003 May;63(5):1082-93.