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Edecesertib

CAT: 1410-M35644-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M35644-03Size:5 mg
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Description
Edecesertib (GS-5718) is a selective, orally active IRAK-4 inhibitor with anti-inflammatory properties, applicable for the study of rheumatoid arthritis (RA) and lupus erythematosus (LE) .
CAS Number
2408839-73-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
435.45
Molecular Formula
C22H22FN7O2
Notes
Research use only, not for human use.
Receptor
IRAK

Chemical Information

Edecesertib

Edecesertib is under investigation in clinical trial NCT05629208 (Study of Edecesertib in Participants With Cutaneous Lupus Erythematosus (CLE)).

CAS Number2408839-73-4
PubChem CID147817927
IUPAC Name4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
Molecular FormulaC22H22FN7O2
Molecular Weight435.5
XLogP1.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity775
SMILES
C[C@H](C#N)NC1=CC(=NC=C1C(=O)NC[C@H](C(C)(C)O)F)C2=CC=C3N2N=CC(=C3)C#N
InChI
InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1
InChIKey
HORBHQPSWJRDSV-ZUOKHONESA-N
Chemical Structure
2D Structure
2D structure of Edecesertib
CAS: 2408839-73-4
CID: 147817927
Formula: C22H22FN7O2
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass435.18190113
Monoisotopic Mass435.18190113
Topological Polar Surface Area139 Ų
Heavy Atom Count32
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-147264-01Edecesertib

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