EVT-101

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Search structure


Synonyms	Evt-101 Evt101
Status
Molecule Category	Mixture
UNII	B55T45AA8F


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

Structure


InChI Key	BOVUHBFXPNLTKF-UHFFFAOYSA-N
Smiles	Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1
InChI	InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15Cl2F3N4
Molecular Weight	391.22
AlogP	3.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	43.6
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Glutamate NMDA receptor; GRIN1/GRIN2B antagonist	ANTAGONIST


Protein: Glutamate NMDA receptor; GRIN1/GRIN2B Description: Glutamate receptor ionotropic, NMDA 1 Organism : Homo sapiens Q05586 ENSG00000176884












Protein: Glutamate NMDA receptor; GRIN1/GRIN2B Description: Glutamate receptor ionotropic, NMDA 2B Organism : Homo sapiens Q13224 ENSG00000273079

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel Ionotropic glutamate receptor NMDA receptor	-	12	-	-	-

Assay Description	Organism	Bioactivity	Reference
Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method	Homo sapiens	12.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3545349
DrugBank	DB05956
FDA SRS	B55T45AA8F
PubChem	72941990
ChEMBL	CHEMBL3545350
FDA SRS	14DN1WB87S
PDB	5SM
PubChem	72941990
SureChEMBL	SCHEMBL2348935
ZINC	ZINC000118695150

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).