compound 1e [PMID: 2153213]   Click here for help

GtoPdb Ligand ID: 2991

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charge.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 85.52
Molecular weight 402.21
XLogP 3.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cc1c(C(C)C)n(cc1c1ccc(cc1)F)C(C)C)O)CC(=O)[O-]
Isomeric SMILES O[C@H](C[C@@H](/C=C/c1c(C(C)C)n(cc1c1ccc(cc1)F)C(C)C)O)CC(=O)[O-]
InChI InChI=1S/C23H30FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-10,13-15,18-19,26-27H,11-12H2,1-4H3,(H,28,29)/p-1/b10-9+/t18-,19-/m1/s1
InChI Key JNPGUXGVLNJQSQ-BGGMYYEUSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1,2-bis(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1205862
GtoPdb PubChem SID 135649762
PubChem CID 56947035
Search Google for chemical match using the InChIKey JNPGUXGVLNJQSQ-BGGMYYEUSA-M
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UniChem Connectivity Search for chemical match using the InChIKey JNPGUXGVLNJQSQ-BGGMYYEUSA-M