ROSUVASTATIN

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Synonyms
Status
Molecule Category Free-form
ATC C10AA07
UNII 413KH5ZJ73
EPA CompTox DTXSID8048492

Structure

InChI Key BPRHUIZQVSMCRT-VEUZHWNKSA-N
Smiles CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChI
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28FN3O6S
Molecular Weight 481.55
AlogP 2.4
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 140.92
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2.1-5.4 17 0.9 -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - - 4
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 51.2-71.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-5.4 - 0.9 29.9-81
Mesocricetus auratus
- - - - -76--46
Mus musculus
- - - - -82.4--82
Rattus norvegicus
- 0.23-720 - - 96
Sus scrofa
- - - - 4

Cross References

Resources Reference
ChEBI 38545
ChEMBL CHEMBL1496
DrugBank DB01098
DrugCentral 2406
FDA SRS 413KH5ZJ73
Human Metabolome Database HMDB0015230
Guide to Pharmacology 2954
PubChem 446157
SureChEMBL SCHEMBL2520
ZINC ZINC000001535101
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