PIMASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 6ON9RK82AL
EPA CompTox DTXSID40152870

Structure

InChI Key VIUAUNHCRHHYNE-JTQLQIEISA-N
Smiles O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChI
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15FIN3O3
Molecular Weight 431.21
AlogP 1.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 94.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - 10
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 1.81-3.39 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.81-3.39 - - 10

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase 2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase 1
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032

Cross References

Resources Reference
ChEBI 94793
ChEMBL CHEMBL2107832
DrugBank DB14904
FDA SRS 6ON9RK82AL
Guide to Pharmacology 7872
PDB QOA
PubChem 44187362
SureChEMBL SCHEMBL2720659
ZINC ZINC000038226009
CONTENTS