compound 35 [PMID: 8246233]   Click here for help

GtoPdb Ligand ID: 2999

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 2
Rotatable bonds 9
Topological polar surface area 97.89
Molecular weight 437.19
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cc1c(nc(n1c1ccc(cc1)F)c1ccccc1)C(C)C)O)CC(=O)[O-]
Isomeric SMILES O[C@H](C[C@@H](/C=C/c1c(nc(n1c1ccc(cc1)F)c1ccccc1)C(C)C)O)CC(=O)[O-]
InChI InChI=1S/C25H27FN2O4/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)28(19-10-8-18(26)9-11-19)25(27-24)17-6-4-3-5-7-17/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t20-,21-/m1/s1
InChI Key ZYZCALPXKGUGJI-DDVDASKDSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[1-(4-fluorophenyl)-2-phenyl-4-(propan-2-yl)-1H-imidazol-5-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL121309
GtoPdb PubChem SID 135649756
PubChem CID 56947031
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UniChem Connectivity Search for chemical match using the InChIKey ZYZCALPXKGUGJI-DDVDASKDSA-M