candesartan cilexetil   Click here for help

GtoPdb Ligand ID: 8352

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 143.34
Molecular weight 610.25
XLogP 9.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
Isomeric SMILES CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
InChI InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
InChI Key GHOSNRCGJFBJIB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Is prodrug? Yes
Active form candesartan
IUPAC Name Click here for help
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
Database Links Click here for help
CAS Registry No. 145040-37-5 (source: Scifinder)
ChEBI CHEBI:3348
ChEMBL Ligand CHEMBL1014
DrugCentral Ligand 475
GtoPdb PubChem SID 252166564
PubChem CID 2540
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Tocris
Candesartan cilexetil
Cat. No. 4792