ATRACURIUM BESYLATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1983)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 40AX66P76P
Parent Compound: ATRACURIUM

Structure
InChI Key XXZSQOVSEBAPGS-UHFFFAOYSA-L
Smile COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChI
InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H82N2O18S2
Molecular Weight 1243.5
AlogP 8.07
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 24.0
Polar Surface Area 126.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 67.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Vascular disorders
22.24
Immune system disorders
15.52
Respiratory, thoracic and mediastinal disorders
13.09
Cardiac disorders
9.42
Nervous system disorders
5.74
General disorders and administration site conditions
5.11
Skin and subcutaneous tissue disorders
5.11
Injury, poisoning and procedural complications
4.48
Investigations
4.13
Psychiatric disorders
2.15
Metabolism and nutrition disorders
2.06

Cross References

Resources Reference
CAS NUMBER 64228-81-5
ChEBI 2915
ChEMBL CHEMBL1200527
DrugBank DB00732
EPA CompTox DTXSID6022630
FDA SRS 40AX66P76P
KEGG D00758
SureChEMBL SCHEMBL41251
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