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

GtoPdb Ligand ID: 2990

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 82.17
Molecular weight 437.2
XLogP 4.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cc1c(cn(c1C(C)C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)O
Isomeric SMILES O[C@H](C[C@@H](/C=C/c1c(cn(c1C(C)C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)O
InChI InChI=1S/C26H28FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-13,16-17,21-22,29-30H,14-15H2,1-2H3,(H,31,32)/b13-12+/t21-,22-/m1/s1
InChI Key VAVHMEQFYYBAPR-ITWZMISCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1205894
GtoPdb PubChem SID 135649763
PubChem CID 44374901
Search Google for chemical match using the InChIKey VAVHMEQFYYBAPR-ITWZMISCSA-N
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UniChem Compound Search for chemical match using the InChIKey VAVHMEQFYYBAPR-ITWZMISCSA-N
UniChem Connectivity Search for chemical match using the InChIKey VAVHMEQFYYBAPR-ITWZMISCSA-N