compound 21 [PMID: 23312943]   Click here for help

GtoPdb Ligand ID: 8135

Compound class: Synthetic organic
Comment: Compound 21 is a potent inhibitor of TYRO3 protein tyrosine kinase (Sky kinase) [1]. It is suitable as an in vitro and in vivo tool to probe the effects of Sky inhibition.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 79.11
Molecular weight 460.15
XLogP 5.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN(C1CCC(CC1)Nc1nc(ncc1c1onc(c1)C)Nc1cc(Cl)cc(c1)Cl)C
Isomeric SMILES CN(C1CCC(CC1)Nc1nc(ncc1c1onc(c1)C)Nc1cc(Cl)cc(c1)Cl)C
InChI InChI=1S/C22H26Cl2N6O/c1-13-8-20(31-29-13)19-12-25-22(27-17-10-14(23)9-15(24)11-17)28-21(19)26-16-4-6-18(7-5-16)30(2)3/h8-12,16,18H,4-7H2,1-3H3,(H2,25,26,27,28)
InChI Key ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-N-(3,5-dichlorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidine-2,4-diamine
Database Links Click here for help
ChEMBL Ligand CHEMBL2312654
GtoPdb PubChem SID 249565815
PubChem CID 71553154
Search Google for chemical match using the InChIKey ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZTSOUDMNSOYCTG
Search UniChem for chemical match using the InChIKey ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZTSOUDMNSOYCTG