VECURONIUM

Search structure
Synonyms:
Status: Approved (1984)
Entry Type: Small molecule
Molecule Category: Parent
ATC: M03AC03
UNII: 5438723848

Structure
InChI Key BGSZAXLLHYERSY-XQIGCQGXSA-N
Smile CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1
InChI
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H57N2O4+
Molecular Weight 557.84
AlogP 5.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 55.84
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 34

Indications

Mesh Heading Maximum Phase Reference
Cholecystolithiasis; Cholelithiasis; Gallstones Phase 4 ClinicalTrials
Arthritis; Necrosis; Osteoarthritis; Rotator Cuff Injuries Phase 4 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 86029-43-8
ChEBI 9939
ChEMBL CHEMBL1201219
DrugBank DB01339
DrugCentral 2811
EPA CompTox DTXSID1044146
FDA SRS 5438723848
Human Metabolome Database HMDB0015432
Guide to Pharmacology 4002
KEGG C07553
PharmGKB PA164748865
PubChem 39765
SureChEMBL SCHEMBL13575838
ZINC ZINC000004097404
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