compound 16f [PMID: 18155906]   Click here for help

GtoPdb Ligand ID: 3011

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 5
Rotatable bonds 15
Topological polar surface area 180.33
Molecular weight 669.23
XLogP 4.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)S(=O)(=O)Nc1cccc(c1)CC(=O)N)c1ccc(cc1)F
Isomeric SMILES O[C@@H](C[C@H](CC(=O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)S(=O)(=O)Nc1cccc(c1)CC(=O)N)c1ccc(cc1)F
InChI InChI=1S/C34H37F2N3O7S/c1-20(2)32-34(47(45,46)38-26-5-3-4-21(16-26)17-29(37)42)31(22-6-10-24(35)11-7-22)33(23-8-12-25(36)13-9-23)39(32)15-14-27(40)18-28(41)19-30(43)44/h3-13,16,20,27-28,38,40-41H,14-15,17-19H2,1-2H3,(H2,37,42)(H,43,44)/t27-,28-/m1/s1
InChI Key ZXGVFUKWWWNTTQ-VSGBNLITSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[4-[[3-(2-amino-2-oxoethyl)phenyl]sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1207386
GtoPdb PubChem SID 135649748
PubChem CID 44446672
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UniChem Connectivity Search for chemical match using the InChIKey ZXGVFUKWWWNTTQ-VSGBNLITSA-N