SB-219994   Click here for help

GtoPdb Ligand ID: 2697

Synonyms: SB 219994 | SB219994
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 85.03
Molecular weight 438.14
XLogP 4.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C)OCC(F)(F)F
Isomeric SMILES OC(=O)[C@H](Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C)OCC(F)(F)F
InChI InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)/t18-/m0/s1
InChI Key IRAAJHYKQDFNFO-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-3-[4-[2-(1,3-benzoxazol-2-yl-methylamino)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
Synonyms Click here for help
SB 219994 | SB219994
Database Links Click here for help
CAS Registry No. 177785-17-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1946409
GtoPdb PubChem SID 135650989
PubChem CID 9845965
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UniChem Connectivity Search for chemical match using the InChIKey IRAAJHYKQDFNFO-SFHVURJKSA-N