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Edralbrutinib

CAT: 0957-E1582-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E1582-02Size:25 mg
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Description
Edralbrutinib (TG-1701) is an irreversible, highly specific, and potent inhibitor of Bruton's tyrosine kinase (BTK) . TG-1701 shows similar efficacy but greater selectivity compared to the first-in-class BTK inhibitor ibrutinib, with a Kd value of 3 nmol/L, in both in vitro and in vivo models of B-cell non-Hodgkin lymphoma (B-NHL) .
CAS Number
1858206-58-2
Synonyms
TG-1701
Target
BTK
Activity
Protein Tyrosine Kinase
Molecular Formula
C26H21F2N5O3

Chemical Information

Edralbrutinib

Edralbrutinib is an orally available small molecule inhibitor of Bruton's tyrosine kinase.

CAS Number1858206-58-2
PubChem CID118649391
IUPAC Name4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
Molecular FormulaC26H21F2N5O3
Molecular Weight489.5
XLogP3.1
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity946
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)F
InChI
InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1
InChIKey
DNPOFZXZJJDQLB-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Edralbrutinib
CAS: 1858206-58-2
CID: 118649391
Formula: C26H21F2N5O3
MW: 489.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass489.16124587
Monoisotopic Mass489.16124587
Topological Polar Surface Area102 Ų
Heavy Atom Count36
Formal Charge0
Complexity946
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA8841-10Edralbrutinib

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