ULIXERTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 16ZDH50O1U

Structure

InChI Key KSERXGMCDHOLSS-LJQANCHMSA-N
Smiles CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChI
InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22Cl2N4O2
Molecular Weight 433.34
AlogP 4.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 90.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase ERK1 inhibitor INHIBITOR DOI Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 0.03-150 0.3162-10 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.03-849 0.3162-10 - -
Mus musculus
- 468 - - -

Target Conservation

Protein: MAP kinase ERK1
Description: Mitogen-activated protein kinase 3
Organism : Homo sapiens
P27361 ENSG00000102882
Protein: MAP kinase ERK2
Description: Mitogen-activated protein kinase 1
Organism : Homo sapiens
P28482 ENSG00000100030

Cross References

Resources Reference
ChEMBL CHEMBL3590106
DrugBank DB13930
FDA SRS 16ZDH50O1U
Guide to Pharmacology 9210
PDB EVK
PubChem 11719003
SureChEMBL SCHEMBL14211742
ZINC ZINC000034642570
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