| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 19th, 2005 | 41 | No |
Popular Name: Atorvastatin Atorvastatin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 134523-00-5 , 134523-01-6 , 134523-03-8 , 344423-98-9
134523-00-5; Atorvastatin (INN); D07474; Lipitor (TN); Sortis (TN)
134523-00-5; Atorvastatin; C06834
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-
344423-98-9; Atorvastatin calcium hydrate (JP16); D02258; Lipitor (TN)
5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-
Atorvastatin (hemicalcium salt)
Atorvastatin acid; Atorvastatin calcium; Cardyl; Lipitor
Atorvastatin acid;Atorvastatin calcium;Cardyl;Lipitor
atorvastatin calcium trihydrate
atorvastatin; atorvastatina; atorvastatine; atorvastatinum
Cardyl; Sortis; Torvast; Totalip
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 5.34 | -1.04 | -59.17 | 3 | 7 | -1 | 114 | 557.642 | 12 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.30e-04 g/l | DrugBank-approved |
| biological_use | Antihypercholesterolaemic agent | IBScreen Bioactives |
| Patent Database Links | EP0814080; EP0987251; EP0992496; EP1127573; EP1205477; EP1254667; EP1258253; EP1325745; EP1438962; EP1452526; EP1452530; EP1479666; EP1491541; EP1510208; EP1510521; EP1514543; EP1520590; EP1533292; EP1535613; EP1541175; EP1559710; EP1563837; EP1577297; EP | ChEBI |
| Patent Database Links | EP1287821; EP1424324; EP1535613; EP1553091; EP1577297; EP1629835; EP1659110; EP1731147; EP1810667; EP1818049; EP1852116; EP2000461; US2005148654; US2006128971; US2006142592; US2006194867; US2007190138; US2007208071; US2007225353; US2007254952; US200826931 | ChEBI |
| mechanism | HMG-CoA reductase inhibitor | IBScreen Bioactives |
| UniProt Database Links | LV1B1_LYCMC; LV1B2_LYCMC; LV1B_BUTOC; LV1B_BUTOS; LV1B_MESMA | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP3A4-1-E | Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5100 | 0.18 | Binding ≤ 10μM |
| HMDH-2-E | HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6 | 0.28 | Binding ≤ 10μM |
| HMDH-2-E | HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 8 | 0.28 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 5800 | 0.18 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 9700 | 0.17 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 39 | 0.25 | Functional ≤ 10μM |
| Z81135-2-O | L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other | Other | 78 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HMDH_RAT | P51639 | HMG-CoA Reductase, Rat | 12 | 0.27 | Binding ≤ 1μM |
| HMDH_HUMAN | P04035 | HMG-CoA Reductase, Human | 6 | 0.28 | Binding ≤ 1μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 5100 | 0.18 | Binding ≤ 10μM |
| HMDH_RAT | P51639 | HMG-CoA Reductase, Rat | 12 | 0.27 | Binding ≤ 10μM |
| HMDH_HUMAN | P04035 | HMG-CoA Reductase, Human | 6 | 0.28 | Binding ≤ 10μM |
| Z81135 | Z81135 | L6 (Skeletal Muscle Myoblast Cells) | 142 | 0.23 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 2500 | 0.19 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 29 | 0.26 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Aflatoxin activation and detoxification | |
| Cholesterol biosynthesis | |
| PPARA activates gene expression | |
| Xenobiotics |
