momelotinib   Click here for help

GtoPdb Ligand ID: 7791

Synonyms: CYT-387 | CYT387
PDB Ligand
Compound class: Synthetic organic
Comment: Momelotinib is an investigational janus kinase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 103.17
Molecular weight 414.18
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
Isomeric SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
InChI Key ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Bioactivity Comments
Momelotinib, inhibits JAKs 1 and 2 in the low nanomolar range and is significantly less active towards other kinases, including JAK3 [2].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Janus kinase 1 Primary target of this compound Hs Inhibitor Inhibition 8.0 pIC50 - 2
pIC50 8.0 (IC50 1.1x10-8 M) [2]
Janus kinase 2 Primary target of this compound Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 1.8x10-8 M) [2]
Janus kinase 3 Hs Inhibitor Inhibition 6.8 pIC50 - 2
pIC50 6.8 (IC50 1.55x10-7 M) [2]