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IBT6A-CO-ethyne

CAT: 0804-HY-163963Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-163963Size:1 Each
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Description
IBT6A-CO-ethyne is a PROTAC target protein ligand (Ligands for Target Protein for PROTACs). IBT6A-CO-ethyne can be used for synthesis IBT6A.
CAS Number
1970122-88-3
UNSPSC
12352005
Target
Ligands for Target Protein for PROTAC
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ibt6a-co-ethyne.html
Smiles
NC1=C2C(N([C@H]3CN(CCC3)C(C#C)=O)N=C2C4=CC=C(C=C4)OC5=CC=CC=C5)=NC=N1
Molecular Formula
C25H22N6O2
Molecular Weight
438.48
References & Citations
[1]Zhu C, et al. PROTAC for Bruton's tyrosine kinase degradation alleviates inflammation in autoimmune diseases. Cell Discov. 2024 Aug 6;10 (1) :82.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

IBT6A-CO-ethyne
CAS Number1970122-88-3
PubChem CID90262214
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-yn-1-one
Molecular FormulaC25H22N6O2
Molecular Weight438.5
XLogP3.5
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity726
SMILES
C#CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H22N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h1,3-5,8-13,16,18H,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKey
NAQYQSPFDLXJIK-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of IBT6A-CO-ethyne
CAS: 1970122-88-3
CID: 90262214
Formula: C25H22N6O2
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass438.18042397
Monoisotopic Mass438.18042397
Topological Polar Surface Area99.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity726
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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