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BTK-IN-38

CAT: 0804-HY-169307Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-169307Size:1 Each
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Description
BTK-IN-38 (Example 125) is a potent BTK inhibitor. BTK-IN-38 inhibits DOHH2 and BT474 cells proliferation with IC50s of 114 and 340 nM, respectively[1].
CAS Number
2758410-51-2
UNSPSC
12352005
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/btk-in-38.html
Smiles
FC(C1=CC=CC=C1)(C2=CC=C(C3=C4C(N)=NC=CN4C(C56COC(CC5)(CC6)CO)=N3)C=C2)F
Molecular Formula
C27H26F2N4O2
Molecular Weight
476.52
References & Citations
[1]Chunchao Yue, et al. Compound serving as btk inhibitor, preparation method therefor, and use thereof. China, WO2022012510. 2022-01-20.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

US20230364079, Example 125
CAS Number2758410-51-2
PubChem CID164127276
IUPAC Name[4-[8-amino-1-[4-[difluoro(phenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
Molecular FormulaC27H26F2N4O2
Molecular Weight476.5
XLogP4.3
Topological Polar Surface Area85.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity747
SMILES
C1CC2(CCC1(CO2)C3=NC(=C4N3C=CN=C4N)C5=CC=C(C=C5)C(C6=CC=CC=C6)(F)F)CO
InChI
InChI=1S/C27H26F2N4O2/c28-27(29,19-4-2-1-3-5-19)20-8-6-18(7-9-20)21-22-23(30)31-14-15-33(22)24(32-21)25-10-12-26(16-34,13-11-25)35-17-25/h1-9,14-15,34H,10-13,16-17H2,(H2,30,31)
InChIKey
YKPHGWPJPQXFLT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of US20230364079, Example 125
CAS: 2758410-51-2
CID: 164127276
Formula: C27H26F2N4O2
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass476.20238241
Monoisotopic Mass476.20238241
Topological Polar Surface Area85.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity747
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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