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CNX-500

CAT: 0013-GTR19206182-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206182-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CNX-500 is a biotinylated covalent probe that potently and selectively inhibits Bruton's tyrosine kinase (Btk) with an IC50 of 0.5 nM. This tool compound is useful for studying Btk function and occupancy in both cellular and in vivo models, with minimal off-target effects on EGFR and Src-family kinases.
CAS Number
1202758-21-1
Field of Research
Cardiovascular Research, Cell Biology, Signal Transduction
Smiles
[H][C@]12CS[C@@H] (CCCCC (=O) NCCCOCCOCCOCCCNC (=O) CCCC (=O) NCCCOc3cccc (Nc4ncc (C) c (Nc5cccc (NC (=O) C=C) c5) n4) c3) [C@@]1 ([H]) NC (=O) N2
Molecular Formula
C48H68N10O9S
Molecular Weight
961.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CAS Number1202758-21-1
PubChem CID59174509
IUPAC NameN-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
Molecular FormulaC48H68N10O9S
Molecular Weight961.2
XLogP3.4
Topological Polar Surface Area270
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count34
Heavy Atom Count68
Formal Charge0
Complexity1520
SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)NC(=O)C=C)NC3=CC(=CC=C3)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
InChI
InChI=1S/C48H68N10O9S/c1-3-41(59)53-35-12-6-13-36(30-35)54-46-34(2)32-52-47(58-46)55-37-14-7-15-38(31-37)67-25-11-22-51-44(62)19-8-18-43(61)50-21-10-24-65-27-29-66-28-26-64-23-9-20-49-42(60)17-5-4-16-40-45-39(33-68-40)56-48(63)57-45/h3,6-7,12-15,30-32,39-40,45H,1,4-5,8-11,16-29,33H2,2H3,(H,49,60)(H,50,61)(H,51,62)(H,53,59)(H2,56,57,63)(H2,52,54,55,58)/t39-,40-,45-/m0/s1
InChIKey
SBOPEFHTOFMNSD-IAWMPOBQSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
CAS: 1202758-21-1
CID: 59174509
Formula: C48H68N10O9S
MW: 961.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight961.2
XLogP33.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count34
Exact Mass960.48914496
Monoisotopic Mass960.48914496
Topological Polar Surface Area270 Ų
Heavy Atom Count68
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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