SB452533   Click here for help

GtoPdb Ligand ID: 4310

Synonyms: SB 452533 | SB-452533
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 44.37
Molecular weight 375.09
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(c1cccc(c1)C)CCNC(=O)Nc1ccccc1Br
Isomeric SMILES CCN(c1cccc(c1)C)CCNC(=O)Nc1ccccc1Br
InChI InChI=1S/C18H22BrN3O/c1-3-22(15-8-6-7-14(2)13-15)12-11-20-18(23)21-17-10-5-4-9-16(17)19/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23)
InChI Key IFJYEGJUQIBBQV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2-bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
Synonyms Click here for help
SB 452533 | SB-452533
Database Links Click here for help
CAS Registry No. 459429-39-1 (source: Scifinder)
ChEMBL Ligand CHEMBL120735
GtoPdb PubChem SID 178101127
PubChem CID 9842609
Search Google for chemical match using the InChIKey IFJYEGJUQIBBQV-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey IFJYEGJUQIBBQV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IFJYEGJUQIBBQV

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Tocris
SB 452533
Cat. No. 3265