FK-788   

GtoPdb Ligand ID: 5855

Synonyms: FK 788 | FK788
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 96.3
Molecular weight 447.17
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cccc2c1CCC(C2)(O)COC(=O)N(c1ccccc1)c1ccccc1
Isomeric SMILES OC(=O)COc1cccc2c1CC[C@](C2)(O)COC(=O)N(c1ccccc1)c1ccccc1
InChI InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29)/t26-/m1/s1
InChI Key UZJAIYJXBYWENR-AREMUKBSSA-N
References
1. Hattori K, Tanaka A, Okitsu O, Tabuchi S, Taniguchi K, Nishio M, Koyama S, Higaki M, Seki J, Sakane K. (2005)
Discovery of diphenylcarbamate derivatives as highly potent and selective IP receptor agonists: orally active prostacyclin mimetics. Part 3.
Bioorg. Med. Chem. Lett., 15 (12): 3091-5. [PMID:15914004]