RAVOXERTINIB

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Synonyms
Status
Molecule Category Free-form
UNII R6AXV96CRH

Structure

InChI Key RZUOCXOYPYGSKL-GOSISDBHSA-N
Smiles Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChI
InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18ClFN6O2
Molecular Weight 440.87
AlogP 3.16
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.86
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase ERK1 inhibitor INHIBITOR 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
- 0.3-140 1.585-1.585 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3-140 1.585-1.585 - 49-80
Mus musculus
- - - - 65-87

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 CHEMBL3544964
DrugBank DB15281
FDA SRS R6AXV96CRH
Guide to Pharmacology 9229
PDB 6QB
PubChem 71727581
SureChEMBL SCHEMBL15245531
ZINC ZINC000144904566
CONTENTS