ITX-5061

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: J4RA8K2Q2A

Structure
InChI Key UUROSJLZNDSXRF-UHFFFAOYSA-N
Smile 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
- 770-770 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C 1 D006526 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3402567
FDA SRS J4RA8K2Q2A
PubChem 56843466
ChEMBL CHEMBL1208829
EPA CompTox DTXSID00233876
FDA SRS RDD1D7O9YX
PubChem 56843466
SureChEMBL SCHEMBL1598868
ZINC ZINC000058540931
CONTENTS