compound 30 [PMID: 17280833]   

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key CYXPHNZJEDAZDD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-phenyl-N-(2-phenylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[3,2-e]pyrimidin-4-amine
Comments
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].
Database Links
BindingDB Ligand 50204580
ChEMBL Ligand CHEMBL247667
GtoPdb PubChem SID 249565873
PubChem CID 11540659
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