SELONSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII NS3988A2TC

Structure

InChI Key YIDDLAAKOYYGJG-UHFFFAOYSA-N
Smiles Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChI
InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24FN7O
Molecular Weight 445.5
AlogP 4.68
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 90.52
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Mitogen-activated protein kinase kinase kinase 5 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
2 3-24.4 - - 76.67-76.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2 3-24.4 - - 76.67-76.7

Target Conservation

Protein: Mitogen-activated protein kinase kinase kinase 5
Description: Mitogen-activated protein kinase kinase kinase 5
Organism : Homo sapiens
Q99683 ENSG00000197442

Cross References

Resources Reference
ChEMBL CHEMBL3916717
DrugBank DB14916
FDA SRS NS3988A2TC
Guide to Pharmacology 9040
PDB NJV
PubChem 71245288
SureChEMBL SCHEMBL14672984
ZINC ZINC000149387856
CONTENTS