BMS-582949

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Synonyms
Status
Molecule Category Free-form
UNII CR743OME9E
EPA CompTox DTXSID90211380

Structure

InChI Key GDTQLZHHDRRBEB-UHFFFAOYSA-N
Smiles CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChI
InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N6O2
Molecular Weight 406.49
AlogP 3.12
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 100.42
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

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
- 13-62 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 16
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 13-62 - - 16
Mus musculus
- - - - 78-89
Rattus norvegicus
- - - - 27-35

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1230065
DrugBank DB12696
FDA SRS CR743OME9E
Guide to Pharmacology 7838
PDB 38P
PubChem 10409068
SureChEMBL SCHEMBL254996
ZINC ZINC000036475284
CONTENTS