SU11652   Click here for help

GtoPdb Ligand ID: 6043

Synonyms: SU-11652
PDB Ligand
Compound class: Synthetic organic
Comment: SU11652 is a cell-permeable compound that acts as a potent, reversible, and ATP-competitive tyrosine kinase receptor inhibitor. The synthesis and discovery of this compound is decribed in [4], where it is compound 12c.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 77.23
Molecular weight 414.18
XLogP 3.4
No. Lipinski's rules broken 0
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Canonical SMILES CCN(CCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(Cl)cc2)CC
Isomeric SMILES CCN(CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(Cl)cc2)CC
InChI InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 326914-10-7
ChEMBL Ligand CHEMBL13485
DrugBank Ligand DB08009
GtoPdb PubChem SID 178102665
PubChem CID 5329103
RCSB PDB Ligand J60
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UniChem Connectivity Search for chemical match using the InChIKey XPLJEFSRINKZLC-ATVHPVEESA-N