MOMELOTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 6O01GMS00P

Structure

InChI Key ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Smiles N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N6O2
Molecular Weight 414.47
AlogP 2.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 103.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 11-155 - - 94.7
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 11-155 - - 94.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11-232 - - 94.7
Mus musculus
- 798 - - -

Target Conservation

Protein: Tyrosine-protein kinase JAK2
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Tyrosine-protein kinase JAK1
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434

Cross References

Resources Reference
ChEBI 91407
ChEMBL CHEMBL1078178
DrugBank DB11763
FDA SRS 6O01GMS00P
Guide to Pharmacology 7791
PDB C87
SureChEMBL SCHEMBL2237234
ZINC ZINC000043199890
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