compound 33 [PMID: 17574412]   Click here for help

GtoPdb Ligand ID: 3010

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 138.41
Molecular weight 596.26
XLogP 5.23
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1ccc(cc1)CNC(=O)c1c(c2ccccc2)c(c(n1C(C)C)CCC(CC(CC(=O)[O-])O)O)c1ccc(cc1)F
Isomeric SMILES N#Cc1ccc(cc1)CNC(=O)c1c(c2ccccc2)c(c(n1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F
InChI InChI=1S/C35H36FN3O5/c1-22(2)39-30(17-16-28(40)18-29(41)19-31(42)43)32(26-12-14-27(36)15-13-26)33(25-6-4-3-5-7-25)34(39)35(44)38-21-24-10-8-23(20-37)9-11-24/h3-15,22,28-29,40-41H,16-19,21H2,1-2H3,(H,38,44)(H,42,43)/p-1/t28-,29-/m1/s1
InChI Key LRCUHVRZXKUPFJ-FQLXRVMXSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-(5-{[(4-cyanophenyl)methyl]carbamoyl}-3-(4-fluorophenyl)-4-phenyl-1-(propan-2-yl)-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL400874
GtoPdb PubChem SID 135649755
PubChem CID 56947030
Search Google for chemical match using the InChIKey LRCUHVRZXKUPFJ-FQLXRVMXSA-M
Search Google for chemicals with the same backbone LRCUHVRZXKUPFJ
UniChem Compound Search for chemical match using the InChIKey LRCUHVRZXKUPFJ-FQLXRVMXSA-M
UniChem Connectivity Search for chemical match using the InChIKey LRCUHVRZXKUPFJ-FQLXRVMXSA-M