TUBOCURARINE CHLORIDE


Trade Names	TUBOCURARINE CHLORIDE
Synonyms	Curare Jexin NSC-757362 Tubaine Tubarine Tubarine pentahydrate Tubocurarine chloride Tubocurarine chloride anhydrous Tubocurarine chloride, anhydrous Tubocurarini chloridum
Status
Molecule Category	Salt
UNII	900961Z8VR


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

Structure


InChI Key	WMIZITXEJNQAQK-GGDSLZADSA-N
Smiles	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-]
InChI	InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);21H;51H2/t28-,29+;;;;;;;/m0......./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C37H52Cl2N2O11
Molecular Weight	771.73
AlogP	6.7
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	80.62
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	45.0

Pharmacology

Mechanism of Action	Action	Reference
Muscle-type nicotinic acetylcholine receptor antagonist	ANTAGONIST	ISBN PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed Wikipedia

Cross References

Resources	Reference
ChEBI	9774
ChEMBL	CHEMBL3989821
FDA SRS	900961Z8VR
KEGG	C07547
PDB	TUB
PubChem	23422
SureChEMBL	SCHEMBL41168
ZINC	ZINC03978083

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).