CC-401

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Synonyms
Status
Molecule Category Free-form
UNII NOE38VQA1W
EPA CompTox DTXSID40192650

Structure

InChI Key XDJCLCLBSGGNKS-UHFFFAOYSA-N
Smiles c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChI
InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N6O
Molecular Weight 388.48
AlogP 3.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 82.72
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
c-Jun N-terminal kinase 1 inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase MELK subfamily
- 340 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 340 - - -

Target Conservation

Protein: c-Jun N-terminal kinase 1
Description: Mitogen-activated protein kinase 8
Organism : Homo sapiens
P45983 ENSG00000107643
Protein: c-Jun N-terminal kinase 2
Description: Mitogen-activated protein kinase 9
Organism : Homo sapiens
P45984 ENSG00000050748

Cross References

Resources Reference
ChEBI 91437
ChEMBL CHEMBL1614713
DrugBank DB12432
FDA SRS NOE38VQA1W
PubChem 10430360
SureChEMBL SCHEMBL4604749
ZINC ZINC000038836256
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