compound 5ab [PMID: 8246233]   Click here for help

GtoPdb Ligand ID: 2994

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 98.41
Molecular weight 455.18
XLogP 4.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cn1c(nc(c1C(C)C)c1ccc(cc1)F)c1ccc(cc1)F)O)CC(=O)[O-]
Isomeric SMILES O[C@H](C[C@@H](/C=C/n1c(nc(c1C(C)C)c1ccc(cc1)F)c1ccc(cc1)F)O)CC(=O)[O-]
InChI InChI=1S/C25H26F2N2O4/c1-15(2)24-23(16-3-7-18(26)8-4-16)28-25(17-5-9-19(27)10-6-17)29(24)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
InChI Key TVIKMEWXHYDWEQ-LKWCPCFXSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[2,4-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL331048
GtoPdb PubChem SID 135649759
PubChem CID 44392511
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UniChem Connectivity Search for chemical match using the InChIKey TVIKMEWXHYDWEQ-LKWCPCFXSA-M