ITX-5061

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Synonyms
Status
Molecule Category Mixture
UNII J4RA8K2Q2A

Structure

InChI Key UUROSJLZNDSXRF-UHFFFAOYSA-N
Smiles COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChI
InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38ClN3O7S
Molecular Weight 620.17
AlogP 4.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 123.27
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

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
- 38-59 - - -
Membrane receptor
- 100-770 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100 - - -
Mus musculus
- 770-770 - - -

Cross References

Resources Reference
ChEMBL CHEMBL3402567
FDA SRS J4RA8K2Q2A
PubChem 56843466
ChEMBL CHEMBL1208829
FDA SRS RDD1D7O9YX
PubChem 56843466
SureChEMBL SCHEMBL1598868
ZINC ZINC000058540931
CONTENTS