compound 74 [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 2982

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 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 93.48
Molecular weight 428.22
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(CC(C=Cc1c(nc(cc1c1ccc(cc1)F)C(C)(C)C)C(C)C)O)CC(=O)[O-]
Isomeric SMILES O[C@H](CC(/C=C/c1c(nc(cc1c1ccc(cc1)F)C(C)(C)C)C(C)C)O)CC(=O)[O-]
InChI InChI=1S/C25H32FNO4/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31)/p-1/b11-10+/t18?,19-/m1/s1
InChI Key SRKGZXIJDGWVAI-GVAVTCRGSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,6E)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
GtoPdb PubChem SID 135649774
PubChem CID 56947044
Search Google for chemical match using the InChIKey SRKGZXIJDGWVAI-GVAVTCRGSA-M
Search Google for chemicals with the same backbone SRKGZXIJDGWVAI
UniChem Compound Search for chemical match using the InChIKey SRKGZXIJDGWVAI-GVAVTCRGSA-M
UniChem Connectivity Search for chemical match using the InChIKey SRKGZXIJDGWVAI-GVAVTCRGSA-M