UCSF

ZINC01535101

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 33 Yes

Popular Name: Rosuvastatin Calcium Rosuvastatin Calcium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 147098-18-8 , 147098-20-2 , 287714-14-4, 147098-20-2(Ca salt) , 287714-41-4 , [147098-20-2]

Other Names:

(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid; (3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid

(3R,5S,E)-7-(4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid

(S-((R*,S*-(E)))- 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl) amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid, calcium salt (2:1); (S-(R*,S*-(E)))-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimid

stat-

147098-20-2; Crestor (TN); D01915; Rosuvastatin calcium (JAN/USAN); ZD 4522

287714-41-4; Creston (TN); D08492; Rosuvastatin (INN)

Astende

AZD-4522

calcium (3R,5S,E)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate

Cirantan

CPD000469281; ROSUVASTATIN Ca; SAM001246543

CPD000469281; SAM001246543; rosuvastatin calcium

Cresadex

Crestor

INN); Rosuvastatin Calcium (FDA

LS-187345

LS-190135

MFCD00917209

MFCD04112702

N/A

Provisacor

Razel

Rosedex

Rosimol

Rosumed

Rosustatin

Rosuvas

Rosuvast

Rosuvastatin

Rosuvastatin (BAN

Rosuvastatin calcium (Crestor)

Rosuvastatin Calcium Salt

Rosuvastatin calcium, 99%+

Rosuvastatin calcium; ZD-4522

Rosuvastatin calcium;ZD-4522

Rosuvastatin hemicalcium; ZD 4522

Rosuvastatin sodium

Rosuvastatincalcium

Rosvel

Rovartal

S-4522

S-4522; ZD-4522; ZD-4522 (Calcium salt)

Shufutan

Simestat

Sinlip

USAN)

Visacor

Vivacor

ZD-4522

ZD4522

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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) 2.11 8.5 -58.63 2 9 -1 144 480.538 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.86e-02 g/l DrugBank-approved
biological_use Antihypercholesterolemic IBScreen Bioactives ZereneX Building Blocks
Therapy antihyperlipidemic SMDC MicroSource
Patent Database Links EP1325745; EP1510208; EP1541175; EP1563837; EP1589115; EP1614429; EP1618893; EP1621210; EP1695706; EP1719768; EP1731147; EP1745781; EP1752145; EP1782804; EP1803440; EP1816126; EP1832576; EP1864680; EP1884513; EP1894576; EP1905424; EP1911462; EP1923060; EP ChEBI
Target HMG-CoA Reductase Selleck Chemicals
mechanism Hypolipidaemic HMG-CoA reductase inhibitor IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP013265r NIH Clinical Collection via PubChem
biological_use preventing cardiovascular diseases IBScreen Bioactives
Target RAAS Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP013265r NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID WO2000042024A1; WO2000045817A1; WO2000045818A1; WO2000045819A1; WO2000049014A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 9030 0.21 Binding ≤ 10μM
Z102178-1-O Liver Microsomes (cluster #1 Of 2), Other Other 4 0.36 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other Other 720 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.9 0.38 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 2.1 0.37 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 2.1 0.37 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.9 0.38 Binding ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 210 0.28 Functional ≤ 10μM
Z102178 Z102178 Liver Microsomes 3.6 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
PPARA activates gene expression

Analogs ( Draw Identity 99% 90% 80% 70% )