compound 3h [PMID: 8246234]   Click here for help

GtoPdb Ligand ID: 2956

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 2
Rotatable bonds 10
Topological polar surface area 71.69
Molecular weight 547.12
XLogP 6.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)CC(CC(C=Cn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccc(cc1)F)Br)O)O
Isomeric SMILES COC(=O)C[C@@H](C[C@@H](/C=C/n1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccc(cc1)F)Br)O)O
InChI InChI=1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3/b13-12+/t21-,22-/m1/s1
InChI Key MUTCAPXLKRYEPR-ITWZMISCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (3R,5S,6E)-7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL445123
GtoPdb PubChem SID 135650588
PubChem CID 9937377
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UniChem Connectivity Search for chemical match using the InChIKey MUTCAPXLKRYEPR-ITWZMISCSA-N