CEP-33779   Click here for help

GtoPdb Ligand ID: 9387

Synonyms: CEP33779 | compound 29 [PMID: 22594690]
Compound class: Synthetic organic
Comment: CEP-33779 is a selective, orally bioavailable inhibitor of Janus kinase 2 (JAK2) with anti-tumour activity [1]. Selectivity for JAK2 over JAK3 is sought to minimise the risk of immune suppression associated with JAK3 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 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 91.22
Molecular weight 462.18
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN1CCN(CC1)c1cccc(c1)Nc1nn2c(n1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
Isomeric SMILES CN1CCN(CC1)c1cccc(c1)Nc1nn2c(n1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
InChI InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)20-6-3-5-19(17-20)25-24-26-23-22(7-4-12-30(23)27-24)18-8-10-21(11-9-18)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,25,27)
InChI Key RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
Synonyms Click here for help
CEP33779 | compound 29 [PMID: 22594690]
Database Links Click here for help
GtoPdb PubChem SID 328083489
PubChem CID 57336812
Search Google for chemical match using the InChIKey RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RFZKSQIFOZZIAQ
Search UniChem for chemical match using the InChIKey RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RFZKSQIFOZZIAQ