RO-3201195

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

Structure
InChI Key IJDQETGUEUJVTB-HNNXBMFYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR MAP kinase p38 alpha inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 11000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 25000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 25000 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - 5000-5000 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 180-1970 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 Eph family
- - 6600 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 610 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 3800 - -

Related Entries

Scaffolds

Cross References

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