PEXMETINIB

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3750D0U8B5

Structure
InChI Key LNMRSSIMGCDUTP-UHFFFAOYSA-N
Smile Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1
InChI
InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H33FN6O3
Molecular Weight 556.64
AlogP 6.07
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 106.23
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR MAP kinase p38 alpha inhibitor Other 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 p38 subfamily
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Myelodysplastic Syndromes 1 D009190 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3991932
DrugBank DB16294
FDA SRS 3750D0U8B5
Guide to Pharmacology 9917
PubChem 24765037
SureChEMBL SCHEMBL379035
ZINC ZINC000041747181
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