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BTK inhibitor 19

CAT: 0804-HY-139881Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139881Size:1 Each
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Description
BTK inhibitor 19 is a highly selective, covalent BTK inhibitor (IC50 = 2.7 nM) .
CAS Number
2557174-19-1
UNSPSC
12352005
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/btk-inhibitor-19.html
Solubility
10 mM in DMSO
Smiles
NC(C1=C(C2=CC=C(C(NC3=NC=CC(C(F)(F)F)=C3)=O)C=C2)N=C([C@@H]4CCCCN4C(C=C)=O)N1N)=O
Molecular Formula
C25H24F3N7O3
Molecular Weight
527.50
References & Citations
[1]Ma C, et al. Discovery of 1-Amino-1H-imidazole-5-carboxamide Derivatives as Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitors. J Med Chem. 2021 Nov 11;64 (21) :16242-16270.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BTK inhibitor 19
CAS Number2557174-19-1
PubChem CID155307710
IUPAC Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
Molecular FormulaC25H24F3N7O3
Molecular Weight527.5
XLogP3
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity896
SMILES
C=CC(=O)N1CCCC[C@H]1C2=NC(=C(N2N)C(=O)N)C3=CC=C(C=C3)C(=O)NC4=NC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C25H24F3N7O3/c1-2-19(36)34-12-4-3-5-17(34)23-33-20(21(22(29)37)35(23)30)14-6-8-15(9-7-14)24(38)32-18-13-16(10-11-31-18)25(26,27)28/h2,6-11,13,17H,1,3-5,12,30H2,(H2,29,37)(H,31,32,38)/t17-/m0/s1
InChIKey
WIZIQUFUGUEWKY-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of BTK inhibitor 19
CAS: 2557174-19-1
CID: 155307710
Formula: C25H24F3N7O3
MW: 527.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.5
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass527.18927214
Monoisotopic Mass527.18927214
Topological Polar Surface Area149 Ų
Heavy Atom Count38
Formal Charge0
Complexity896
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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