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BTK inhibitor 13

CAT: 0804-HY-130255Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-130255Size:1 Each
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Description
BTK inhibitor 13 (compound 8) is a potent and selective Bruton's tyrosine kinase (BTK) inhibitor with an IC50 of 1.2 nM[1].
CAS Number
2376726-26-8
UNSPSC
12352005
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/btk-inhibitor-13.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=CC(F)=CC(C2=C3C(NC=C3C(CN(C)C(C=C)=O)=O)=NC=N2)=C1C)C4=CC=C(C5CC5)C=C4
Molecular Formula
C29H26FN5O3
Molecular Weight
511.55
References & Citations
[1]Pulz R, et al. Design of Potent and Selective Covalent Inhibitors of Bruton's Tyrosine Kinase Targeting an Inactive Conformation. ACS Med Chem Lett. 2019 Sep 6;10 (10) :1467-1472.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BTK inhibitor 13
CAS Number2376726-26-8
PubChem CID139600341
IUPAC Name4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-[2-[methyl(prop-2-enoyl)amino]acetyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
Molecular FormulaC29H26FN5O3
Molecular Weight511.5
XLogP4.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity905
SMILES
CC1=C(C=C(C=C1NC(=O)C2=CC=C(C=C2)C3CC3)F)C4=C5C(=CNC5=NC=N4)C(=O)CN(C)C(=O)C=C
InChI
InChI=1S/C29H26FN5O3/c1-4-25(37)35(3)14-24(36)22-13-31-28-26(22)27(32-15-33-28)21-11-20(30)12-23(16(21)2)34-29(38)19-9-7-18(8-10-19)17-5-6-17/h4,7-13,15,17H,1,5-6,14H2,2-3H3,(H,34,38)(H,31,32,33)
InChIKey
QLIKETBAAZMMKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BTK inhibitor 13
CAS: 2376726-26-8
CID: 139600341
Formula: C29H26FN5O3
MW: 511.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass511.20196787
Monoisotopic Mass511.20196787
Topological Polar Surface Area108 Ų
Heavy Atom Count38
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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