FK-888   Click here for help

GtoPdb Ligand ID: 2114

Synonyms: FK 888 | FK888 | L-alaninamide
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 94.88
Molecular weight 588.27
XLogP 4.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(N(C1)C(=O)c1cn(c2c1cccc2)C)C(=O)NC(C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2
Isomeric SMILES O[C@@H]1C[C@H](N(C1)C(=O)c1cn(c2c1cccc2)C)C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2
InChI InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1
InChI Key BFNKQTIJVFGCKQ-PDJGWCFMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,4R)-4-hydroxy-1-(1-methylindole-3-carbonyl)-N-[(2S)-1-(methyl-(phenylmethyl)amino)-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Synonyms Click here for help
FK 888 | FK888 | L-alaninamide
Database Links Click here for help
CAS Registry No. 138449-07-7 (source: SciFinder)
ChEMBL Ligand CHEMBL1416993
GtoPdb PubChem SID 135650263
PubChem CID 107967
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Tocris
FK 888
Cat. No. 2400