ETHINAMATE


Trade Names	VALMID
Synonyms	Ethinamate NSC-11538 Valmid
Status
Molecule Category	UNKNOWN
UNII	IAN371PP48
EPA CompTox	DTXSID7023013


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

Structure


InChI Key	GXRZIMHKGDIBEW-UHFFFAOYSA-N
Smiles	C#CC1(OC(N)=O)CCCCC1
InChI	InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H13NO2
Molecular Weight	167.21
AlogP	1.42
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.32
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Cross References

Resources	Reference
ChEBI	4884
ChEMBL	CHEMBL1576
DrugBank	DB01031
DrugCentral	1081
FDA SRS	IAN371PP48
Human Metabolome Database	HMDB0015165
Guide to Pharmacology	7325
KEGG	C07832
PharmGKB	PA164745394
PubChem	3284
SureChEMBL	SCHEMBL44635
ZINC	ZINC000000001385

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).