compound 29f [PMID: 17560788]   Click here for help

GtoPdb Ligand ID: 2959

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 154.75
Molecular weight 538.21
XLogP 2.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c(C(=O)NCc2ccc(cc2)C(=O)[O-])c(c(c1CCC(CC(CC(=O)[O-])O)O)c1ccc(cc1)F)C
Isomeric SMILES CCn1c(C(=O)NCc2ccc(cc2)C(=O)[O-])c(c(c1CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F)C
InChI InChI=1S/C29H33FN2O7/c1-3-32-24(13-12-22(33)14-23(34)15-25(35)36)26(19-8-10-21(30)11-9-19)17(2)27(32)28(37)31-16-18-4-6-20(7-5-18)29(38)39/h4-11,22-23,33-34H,3,12-16H2,1-2H3,(H,31,37)(H,35,36)(H,38,39)/p-2/t22-,23-/m1/s1
InChI Key MFLMXRSHJVIMRF-DHIUTWEWSA-L
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[({5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methyl-1H-pyrrol-2-yl}formamido)methyl]benzoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1207350
GtoPdb PubChem SID 135649793
PubChem CID 56947057
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