compound 23 [PMID: 17600705]   

GtoPdb Ligand ID: 8146

Compound class: Synthetic organic
Comment: Compound 23 is one of the analogues assessed in a study to find novel inhibitors of LCK proto-oncogene (Lck) kinase activity [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 138.61
Molecular weight 371.11
XLogP 1.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc(c(c1)Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)N)C
Isomeric SMILES Oc1ccc(c(c1)Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)N)C
InChI InChI=1S/C17H17N5O3S/c1-11-5-6-13(23)10-15(11)21-16-7-8-19-17(22-16)20-12-3-2-4-14(9-12)26(18,24)25/h2-10,23H,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChI Key LKLIRPMEYRVLFV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
Database Links
BindingDB Ligand 26166
ChEMBL Ligand CHEMBL249317
GtoPdb PubChem SID 249565826
PubChem CID 23657507
Search Google for chemical match using the InChIKey LKLIRPMEYRVLFV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LKLIRPMEYRVLFV
Search UniChem for chemical match using the InChIKey LKLIRPMEYRVLFV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LKLIRPMEYRVLFV