compound 4p [PMID: 1895299]   Click here for help

GtoPdb Ligand ID: 3019

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 123.19
Molecular weight 509.18
XLogP 4.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1c(c2ccc(cc2)F)c(C=CP(=O)(CC(CC(=O)[O-])O)[O-])c(nc1c1ccccc1)C(C)C
Isomeric SMILES CCc1c(c2ccc(cc2)F)c(/C=C/P(=O)(C[C@@H](CC(=O)[O-])O)[O-])c(nc1c1ccccc1)C(C)C
InChI InChI=1S/C28H31FNO5P/c1-4-23-26(19-10-12-21(29)13-11-19)24(14-15-36(34,35)17-22(31)16-25(32)33)27(18(2)3)30-28(23)20-8-6-5-7-9-20/h5-15,18,22,31H,4,16-17H2,1-3H3,(H,32,33)(H,34,35)/p-2/b15-14+/t22-/m1/s1
InChI Key LPNRUMVKXCLEBE-JXVRESAISA-L
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-4-{[(E)-2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-(propan-2-yl)pyridin-3-yl]ethenyl]phosphinato}-3-hydroxybutanoate
Database Links Click here for help
GtoPdb PubChem SID 135649743
PubChem CID 56947022
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