TUBOCURARINE

Search structure
Synonyms:
Status: Approved (1945)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: M03AA02
UNII: W9YXS298BM

Structure
InChI Key JFJZZMVDLULRGK-URLMMPGGSA-O
Smile COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChI
InChI=1S/C37H40N2O6/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)/p+1/t28-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H41N2O6+
Molecular Weight 609.74
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor
- - - 1880 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 78800 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 55500 - - 95
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 9600 - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 9774
ChEMBL CHEMBL339427
DrugBank DB01199
DrugCentral 2781
EPA CompTox DTXSID0048393
FDA SRS W9YXS298BM
Human Metabolome Database HMDB0015330
Guide to Pharmacology 2294
KEGG C07547
PharmGKB PA451811
PubChem 6000
SureChEMBL SCHEMBL121375
ZINC ZINC000003978083
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