SD-0006

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Synonyms
Status
Molecule Category Free-form
UNII C57VF8YO91
EPA CompTox DTXSID60432080

Structure

InChI Key CATQHDWESBRRQA-UHFFFAOYSA-N
Smiles O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChI
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20ClN5O2
Molecular Weight 397.87
AlogP 2.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 95.0
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

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
- 110 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 16
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 16
Rattus norvegicus
- - - - 81-87

Target Conservation

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

Cross References

Resources Reference
ChEBI 82712
ChEMBL CHEMBL1090173
DrugBank DB07943
FDA SRS C57VF8YO91
PDB I47
PubChem 9865587
SureChEMBL SCHEMBL4891685
ZINC ZINC000006718469
CONTENTS