BIMOSIAMOSE

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Synonyms
Status
Molecule Category Free-form
UNII 97B5KCW80W
EPA CompTox DTXSID8048783

Structure

InChI Key RYWCQJDEHXJHRI-XJMXIVSISA-N
Smiles O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChI
InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H54O16
Molecular Weight 862.92
AlogP 1.98
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 19.0
Polar Surface Area 273.36
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 62.0

Pharmacology

Mechanism of Action Action Reference
Selectin inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 28-50

Cross References

Resources Reference
ChEMBL CHEMBL1215923
DrugBank DB06197
FDA SRS 97B5KCW80W
Guide to Pharmacology 9049
PubChem 9811353
SureChEMBL SCHEMBL12182030
ZINC ZINC000150339083
CONTENTS