ATORVASTATIN CALCIUM

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Trade Names:
Synonyms:
Status: Approved (1996)
Entry Type: Small molecule
Molecule Category: Salt
UNII: C0GEJ5QCSO
Parent Compound: ATORVASTATIN

Structure
InChI Key FQCKMBLVYCEXJB-MNSAWQCASA-L
Smile 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

Action Mechanism of Action Reference
INHIBITOR HMG-CoA reductase inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 13220 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 3388 - 2580 32
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 13000 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 14200 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Coronary Artery Disease 4 D003324 ClinicalTrials
Heart Failure 4 D006333 ClinicalTrials
Coronary Disease 4 D003327 ClinicalTrials
Myocardial Infarction 4 D009203 ClinicalTrials
Lupus Erythematosus, Systemic 3 D008180 ClinicalTrials
Metabolic Syndrome 3 D024821 ClinicalTrials
Hyperlipidemia, Familial Combined 3 D006950 ClinicalTrials
Lipid Metabolism Disorders 3 D052439 ClinicalTrials
Prostatic Neoplasms 3 D011471 ClinicalTrials
Renal Insufficiency, Chronic 3 D051436 ClinicalTrials
Pre-Eclampsia 3 D011225 ClinicalTrials
HIV Infections 3 D015658 ClinicalTrials
Kidney Diseases 3 D007674 ClinicalTrials
HIV Infections 3 D015658 ClinicalTrials
Hypertriglyceridemia 3 D015228 ClinicalTrials
Psoriasis 3 D011565 ClinicalTrials
Acute Coronary Syndrome 3 D054058 ClinicalTrials
Cardiovascular Diseases 3 D002318 ClinicalTrials
Alzheimer Disease 3 D000544 ClinicalTrials
Cardiomyopathy, Hypertrophic 3 D002312 ClinicalTrials
Diabetes Mellitus, Type 1 3 D003922 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Diabetes Mellitus, Type 2 3 D003924 ClinicalTrials
Atherosclerosis 3 D050197 ClinicalTrials
Hematoma, Subdural, Intracranial 3 D046648 ClinicalTrials
Hyperlipoproteinemia Type III 3 D006952 ClinicalTrials
Prostatic Neoplasms 3 D011471 ClinicalTrials
Acute Chest Syndrome 3 D056586 ClinicalTrials
ST Elevation Myocardial Infarction 3 D000072657 ClinicalTrials
Necrosis 3 D009336 ClinicalTrials
Edema, Cardiac 3 D004489 ClinicalTrials
Renal Insufficiency 3 D051437 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials
Atrial Fibrillation 3 D001281 ClinicalTrials
Non-ST Elevated Myocardial Infarction 3 D000072658 ClinicalTrials
Bicuspid Aortic Valve Disease 3 D000082882 ClinicalTrials
Ischemic Stroke 3 D000083242 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Hyperlipoproteinemia Type IV 3 D006953 ClinicalTrials
Vitiligo 2 D014820 ClinicalTrials
Hepatitis C 2 D006526 ClinicalTrials
Sleep Apnea, Obstructive 2 D020181 ClinicalTrials
Multiple Sclerosis, Relapsing-Remitting 2 D020529 ClinicalTrials
Glomerulonephritis, IGA 2 D005922 ClinicalTrials
Glomerulosclerosis, Focal Segmental 2 D005923 ClinicalTrials
Acute Kidney Injury 2 D058186 ClinicalTrials
Diabetes Insipidus 2 D003919 ClinicalTrials
Periodontitis 2 D010518 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
Sarcoidosis 2 D012507 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Graft vs Host Disease 2 D006086 ClinicalTrials
Nasopharyngeal Neoplasms 2 D009303 ClinicalTrials
Diabetes Mellitus 2 D003920 ClinicalTrials
Crohn Disease 2 D003424 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Osteoarthritis, Knee 2 D020370 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Osteonecrosis 2 D010020 ClinicalTrials
Scleroderma, Localized 2 D012594 ClinicalTrials
Sepsis 2 D018805 ClinicalTrials
Polycystic Ovary Syndrome 2 D011085 ClinicalTrials
Vascular Diseases 2 D014652 ClinicalTrials
Hypertension, Pulmonary 2 D006976 ClinicalTrials
Anemia, Sickle Cell 2 D000755 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Tuberculosis 2 D014376 ClinicalTrials
Cognitive Dysfunction 2 D060825 ClinicalTrials
Macular Degeneration 2 D008268 ClinicalTrials
Inflammatory Breast Neoplasms 2 D058922 ClinicalTrials
Multiple Sclerosis 2 D009103 ClinicalTrials
Intracranial Aneurysm 2 D002532 ClinicalTrials
Influenza, Human 2 D007251 ClinicalTrials
Carotid Artery Diseases 2 D002340 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials
Constriction, Pathologic 1 D003251 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Purpura, Thrombocytopenic, Idiopathic 1 D016553 ClinicalTrials
Sleep Wake Disorders 1 D012893 ClinicalTrials
Cerebral Infarction 1 D002544 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Essential Hypertension 1 D000075222 ClinicalTrials
Mucocutaneous Lymph Node Syndrome 1 D009080 ClinicalTrials
Epilepsy 1 D004827 ClinicalTrials
Endometrial Neoplasms 0 D016889 ClinicalTrials
Venous Thromboembolism 0 D054556 ClinicalTrials
Colorectal Neoplasms, Hereditary Nonpolyposis 0 D003123 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture
Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Metabolism and nutrition disorders
16.4
Endocrine disorders
15.5
Musculoskeletal and connective tissue disorders
10.03
Nervous system disorders
8.31
General disorders and administration site conditions
8.08
Investigations
4.31
Vascular disorders
4.16
Gastrointestinal disorders
4.01
Immune system disorders
3.85
Psychiatric disorders
3.68
Cardiac disorders
3.54
Skin and subcutaneous tissue disorders
3.51
Respiratory, thoracic and mediastinal disorders
2.83
Injury, poisoning and procedural complications
2.79

Cross References

Resources Reference
ChEBI 50686
ChEMBL CHEMBL393220
EPA CompTox DTXSID6044303
FDA SRS C0GEJ5QCSO
SureChEMBL SCHEMBL3832
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