BENOXINATE


Synonyms	Benoxinate Conjucain Dorsacain Monofree oxybuprocaine Oxybucaine Oxybuprocaine
Status
Molecule Category	UNKNOWN
UNII	AXQ0JYM303
EPA CompTox	DTXSID7048530


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

Structure


InChI Key	CMHHMUWAYWTMGS-UHFFFAOYSA-N
Smiles	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChI	InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H28N2O3
Molecular Weight	308.42
AlogP	2.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	64.79
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	22.0

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	73.4 %

Related Entries

Cross References

Resources	Reference
ChEBI	309594
ChEMBL	CHEMBL1200
DrugBank	DB00892
DrugCentral	3016
FDA SRS	AXQ0JYM303
Human Metabolome Database	HMDB0015029
Guide to Pharmacology	7123
PharmGKB	PA164764617
PubChem	4633
SureChEMBL	SCHEMBL25087
ZINC	ZINC000002019492

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).