compound 30 [PMID: 17280833]   Click here for help

GtoPdb Ligand ID: 8193

Compound class: Synthetic organic
Comment: Compound 30 was designed and assessed in a medicinal chemistry/structure-activity study to identify potent and selective inhibitors of the Src family tyrosine kinase, Lck [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 63.42
Molecular weight 504.25
XLogP 6.83
No. Lipinski's rules broken 1
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Canonical SMILES c1ccc(cc1)c1c(oc2c1c(NCCc1ccccc1)ncn2)c1ccc(cc1)OCCN1CCCC1
Isomeric SMILES c1ccc(cc1)c1c(oc2c1c(NCCc1ccccc1)ncn2)c1ccc(cc1)OCCN1CCCC1
InChI InChI=1S/C32H32N4O2/c1-3-9-24(10-4-1)17-18-33-31-29-28(25-11-5-2-6-12-25)30(38-32(29)35-23-34-31)26-13-15-27(16-14-26)37-22-21-36-19-7-8-20-36/h1-6,9-16,23H,7-8,17-22H2,(H,33,34,35)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50204580
ChEMBL Ligand CHEMBL247667
GtoPdb PubChem SID 249565873
PubChem CID 11540659
Search Google for chemical match using the InChIKey CYXPHNZJEDAZDD-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey CYXPHNZJEDAZDD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CYXPHNZJEDAZDD-UHFFFAOYSA-N