ATORVASTATIN CALCIUM

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII C0GEJ5QCSO
EPA CompTox DTXSID6044303
Parent Compound: ATORVASTATIN

Structure

InChI Key FQCKMBLVYCEXJB-MNSAWQCASA-L
Smiles CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChI
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C66H68CaF2N4O10
Molecular Weight 1155.36
AlogP 6.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 111.79
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
HMG-CoA reductase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 812.83 - 450 32.1-36.07
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 812.83 - 450 32.1-36.07

Target Conservation

Protein: HMG-CoA reductase
Description: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Organism : Homo sapiens
P04035 ENSG00000113161

Cross References

Resources Reference
ChEBI 50686
ChEMBL CHEMBL393220
FDA SRS C0GEJ5QCSO
SureChEMBL SCHEMBL3832
CONTENTS