RO-3201195

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Synonyms
Status
Molecule Category Free-form
UNII TE3ESF890C

Structure

InChI Key IJDQETGUEUJVTB-HNNXBMFYSA-N
Smiles Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChI
InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18FN3O4
Molecular Weight 371.37
AlogP 1.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 110.6
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed PubMed
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
- 180-700 50-200 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 590 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 610 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 180-700 50-610 - -
Rattus norvegicus
- - - - 58

Target Conservation

Protein: MAP kinase p38 alpha
Description: Mitogen-activated protein kinase 14
Organism : Homo sapiens
Q16539 ENSG00000112062

Cross References

Resources Reference
ChEBI 45116
ChEMBL CHEMBL203567
DrugBank DB08424
FDA SRS TE3ESF890C
PDB PQB
SureChEMBL SCHEMBL4108597
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