SB 216641   

GtoPdb Ligand ID: 28

Synonyms: SB-216,641 | SB-216641
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 89.72
Molecular weight 486.23
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1OCCN(C)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
Isomeric SMILES COc1ccc(cc1OCCN(C)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
InChI InChI=1S/C28H30N4O4/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,30,33)
InChI Key JRNUKVFYILMMLX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-(2-dimethylaminoethoxy)-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
Synonyms
SB-216,641 | SB-216641
Database Links
ChEMBL Ligand CHEMBL20963
GtoPdb PubChem SID 135650988
PubChem CID 3292447
Search Google for chemical match using the InChIKey JRNUKVFYILMMLX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JRNUKVFYILMMLX
Search UniChem for chemical match using the InChIKey JRNUKVFYILMMLX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JRNUKVFYILMMLX
Wikipedia SB-216,641