compound 3k [PMID: 2231594]   Click here for help

GtoPdb Ligand ID: 2978

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 104.64
Molecular weight 436.18
XLogP 4.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CP(=O)(CCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
Isomeric SMILES OC(=O)C[C@@H](CP(=O)(CCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
InChI InChI=1S/C23H30FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,7-8,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
InChI Key IZGDXVLRMHXOJV-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-4-({2-[2-(4-fluoro-3-methylphenyl)-4-methyl-6-(propan-2-yl)phenyl]ethyl}(hydroxy)phosphoryl)-3-hydroxybutanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL101436
GtoPdb PubChem SID 135649779
PubChem CID 44331589
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UniChem Connectivity Search for chemical match using the InChIKey IZGDXVLRMHXOJV-SFHVURJKSA-N