dalvastatin   Click here for help

GtoPdb Ligand ID: 3036

Synonyms: RG 12561
Compound class: Synthetic organic
Comment: Dalvastatin is a synthetic inhibitor of HMG-CoA reductase with cholesterol-lowering activity [1] in vivo. The sodium salt is more active than the parent molecule in its ability to reduce the LDL/HDL ratio. Dalvastatin is a prodrug which converts to its open hydroxyacid form in the body.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 46.53
Molecular weight 386.23
XLogP 6.45
No. Lipinski's rules broken 1
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Canonical SMILES OC1CC(=O)OC(C1)C=CC1=C(CC(CC1(C)C)(C)C)c1ccc(c(c1)C)F
Isomeric SMILES O[C@@H]1CC(=O)O[C@H](C1)/C=C/C1=C(CC(CC1(C)C)(C)C)c1ccc(c(c1)C)F
InChI InChI=1S/C24H31FO3/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-18-11-17(26)12-22(27)28-18/h6-10,17-18,26H,11-14H2,1-5H3/b8-7+/t17-,18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
6717 dalvastatin
Synonyms Click here for help
RG 12561
Database Links Click here for help
CAS Registry No. 132100-55-1
GtoPdb PubChem SID 178100252
PubChem CID 6436002
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