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BTK-IN-36

CAT: 0804-HY-158064Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-158064Size:1 Each
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Description
BTK-IN-36 (S-016) is a BTK inhibitor, with IC50 of 0.5 nM. BTK-IN-36 can be used in cancer-related research[1].
CAS Number
2502301-31-5
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-36.html
Smiles
C=C1C2=C(C3=C(N=CN=C3N2C[C@H]1NC(C#CC)=O)N)C4=CC=C(C=C4)C(NC5=CC=CC=N5)=O
Molecular Formula
C26H21N7O2
Molecular Weight
463.49
References & Citations
[1]Song PR, et al. Discovery of a novel BTK inhibitor S-016 and identification of a new strategy for the treatment of lymphomas including BTK inhibitor-resistant lymphomas. Acta Pharmacol Sin. 2024 Jun 4.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Btk-IN-36
CAS Number2502301-31-5
PubChem CID156128882
IUPAC Name4-[(7S)-4-amino-7-(but-2-ynoylamino)-6-methylidene-7,8-dihydropyrimido[5,4-b]pyrrolizin-5-yl]-N-pyridin-2-ylbenzamide
Molecular FormulaC26H21N7O2
Molecular Weight463.5
XLogP2.3
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity902
SMILES
CC#CC(=O)N[C@@H]1CN2C(=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5)C1=C
InChI
InChI=1S/C26H21N7O2/c1-3-6-20(34)31-18-13-33-23(15(18)2)21(22-24(27)29-14-30-25(22)33)16-8-10-17(11-9-16)26(35)32-19-7-4-5-12-28-19/h4-5,7-12,14,18H,2,13H2,1H3,(H,31,34)(H2,27,29,30)(H,28,32,35)/t18-/m1/s1
InChIKey
XYIAKMUBMAXSKZ-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Btk-IN-36
CAS: 2502301-31-5
CID: 156128882
Formula: C26H21N7O2
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass463.17567294
Monoisotopic Mass463.17567294
Topological Polar Surface Area128 Ų
Heavy Atom Count35
Formal Charge0
Complexity902
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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