ETAZOLATE

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Search structure


Synonyms	EHT-0202 Etazolate SQ-20009
Status
Molecule Category	UNKNOWN
UNII	I89Y79062L
EPA CompTox	DTXSID4048434


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

Structure


InChI Key	OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChI	InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H19N5O2
Molecular Weight	289.34
AlogP	2.44
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	81.4
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Bioactivity

Mechanism of Action	Action	Reference
GABA receptor beta-3 subunit positive allosteric modulator	POSITIVE ALLOSTERIC MODULATOR	Wikipedia Other


Protein: GABA receptor beta-3 subunit Description: Gamma-aminobutyric acid receptor subunit beta-3 Organism : Homo sapiens P28472 ENSG00000166206

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1A	-	-	-	60000	-
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1B	-	-	-	60000	-
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1C	-	-	-	60000	-
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A	-	-	-	12000	-
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B	-	-	-	12000	-
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4D	-	390	-	-	-
Ion channel Voltage-gated ion channel Voltage-gated sodium channel	-	-	-	-	8-20

Assay Description	Organism	Bioactivity	Reference
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 uM	Cavia porcellus	8.3 %
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high-affinity sites on voltage-dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 100 uM	Cavia porcellus	20.1 %
Inhibition of human FAAH at 1 uM	Homo sapiens	-2.32 %
Inhibition of PDE4D3 (unknown origin)	Homo sapiens	390.0 nM

Cross References

Resources	Reference
ChEBI	138502
ChEMBL	CHEMBL356388
FDA SRS	I89Y79062L
Guide to Pharmacology	7336
PubChem	3277
SureChEMBL	SCHEMBL123840
ZINC	ZINC000000001379

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).