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ITX5061

CAT: 0127-BUP04264-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04264-01Size:5 mg
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CAS Number
1252679-52-9
Synonyms
ITX-5061
Purity
=98%
Smiles
Cl.COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C

Chemical Information

Itx-5061

KC706 is a novel anti-inflammatory drug that works by inhibiting the activity of p38 MAP kinase. KC706 holds potential to treat inflammatory conditions such as rheumatoid arthritis, psoriasis, inflammatory bowel disease and cardiovascular disease.

CAS Number1252679-52-9
PubChem CID56843466
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide;hydrochloride
Molecular FormulaC30H38ClN3O7S
Molecular Weight620.2
Topological Polar Surface Area132
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity989
SMILES
CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4.Cl
InChI
InChI=1S/C30H37N3O7S.ClH/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);1H
InChIKey
ICIJBYYMEBOTQP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itx-5061
CAS: 1252679-52-9
CID: 56843466
Formula: C30H38ClN3O7S
MW: 620.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass619.2118994
Monoisotopic Mass619.2118994
Topological Polar Surface Area132 Ų
Heavy Atom Count42
Formal Charge0
Complexity989
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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