DECOGLURANT


Synonyms	Decoglurant RO-4995819 RO4995819 Rg1578
Status
Molecule Category	UNKNOWN
UNII	5VX4P0JKC5


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	DMJHZVARRXJSEG-UHFFFAOYSA-N
Smiles	Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1
InChI	InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H11F6N5
Molecular Weight	447.34
AlogP	4.81
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.1
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Metabotropic glutamate receptor 2 modulator	MODULATOR	Wikipedia


Protein: Metabotropic glutamate receptor 2 Description: Metabotropic glutamate receptor 2 Organism : Homo sapiens Q14416 ENSG00000164082












Protein: Metabotropic glutamate receptor 3 Description: Metabotropic glutamate receptor 3 Organism : Homo sapiens Q14832 ENSG00000198822

Cross References

Resources	Reference
ChEMBL	CHEMBL3301593
DrugBank	DB11923
FDA SRS	5VX4P0JKC5
PubChem	71533696
SureChEMBL	SCHEMBL1346277
ZINC	ZINC000115922684

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).