R-1487

Search structure
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: IO0DCY55NQ

Structure
InChI Key KKKRKRMVJRHDMG-UHFFFAOYSA-N
Smile Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChI
InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18F2N4O3
Molecular Weight 388.37
AlogP 2.99
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 78.27
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR MAP kinase p38 alpha inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - 73 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 150 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group
- - 320 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - - 1995.26 -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - 73 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 150 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - - 1000 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - - 1000 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - 29 100 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase nmo subfamily
- - 6 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 10 0.2 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 680 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 330 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - - 2511.89 -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - - 3162.28 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 270 - -
Enzyme Transferase
- - - - 92.81

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1230122
DrugBank DB06518
FDA SRS IO0DCY55NQ
PDB 3FN
PubChem 11406590
SureChEMBL SCHEMBL5120612
ZINC ZINC000058633224
ChEMBL CHEMBL1766582
EPA CompTox DTXSID60712354
FDA SRS IO0DCY55NQ
PubChem 11406590
SureChEMBL SCHEMBL20582726
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