compound 28 [PMID: 8246233]   Click here for help

GtoPdb Ligand ID: 2985

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 111.3
Molecular weight 438.18
XLogP 2.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cn1c(nc(c1c1ccc(cc1)F)c1cccnc1)C(C)C)O)CC(=O)[O-]
Isomeric SMILES O[C@H](C[C@@H](/C=C/n1c(nc(c1c1ccc(cc1)F)c1cccnc1)C(C)C)O)CC(=O)[O-]
InChI InChI=1S/C24H26FN3O4/c1-15(2)24-27-22(17-4-3-10-26-14-17)23(16-5-7-18(25)8-6-16)28(24)11-9-19(29)12-20(30)13-21(31)32/h3-11,14-15,19-20,29-30H,12-13H2,1-2H3,(H,31,32)/p-1/b11-9+/t19-,20-/m1/s1
InChI Key ALLUALRNIBGJAM-MBUYQLGJSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[5-(4-fluorophenyl)-2-(propan-2-yl)-4-(pyridin-3-yl)-1H-imidazol-1-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1161662
GtoPdb PubChem SID 135649767
PubChem CID 44392528
Search Google for chemical match using the InChIKey ALLUALRNIBGJAM-MBUYQLGJSA-M
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UniChem Connectivity Search for chemical match using the InChIKey ALLUALRNIBGJAM-MBUYQLGJSA-M