BMS-911543

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Synonyms
Status
Molecule Category Free-form
UNII 7N03P021J8
EPA CompTox DTXSID00155403

Structure

InChI Key JCINBYQJBYJGDM-UHFFFAOYSA-N
Smiles CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChI
InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N8O
Molecular Weight 432.53
AlogP 3.5
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 85.8
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK2 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
- 1.1-990 0.48-360 360 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 1.1-990 0.48-360 360 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 20-20
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.1-990 0.48-360 360 20-20
Mus musculus
- 65-70 - - 50-65

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3545215
DrugBank DB12591
FDA SRS 7N03P021J8
Guide to Pharmacology 7954
PDB 50V
PubChem 50922691
SureChEMBL SCHEMBL1512419
ZINC ZINC000100468481
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