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Ibrutinib-biotin

CAT: 0804-HY-100342-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100342-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ibrutinib-biotin is a probe that consists of Ibrutinib linked to biotin via a long chain linker, extracted from patent WO2014059368A1 Compound 1-5, has an IC50 of 0.755-1.02 nM for BTK.
CAS Number
1599432-18-4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
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/Ibrutinib-biotin.html
Purity
99.66
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(CCCC(NCCCOCCOCCOCCCNC(CCCC[C@@H]1SC[C@H](N2)[C@@H]1NC2=O)=O)=O)NCCCCN(C)C/C=C/C(N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=CC=C6)C=C5)C7=C(N)N=CN=C74)C3)=O
Molecular Formula
C56H80N12O9S
Molecular Weight
1097.37
Precautions
H302, H315, H319, H335
References & Citations
[1]Betty Y. CHANG, et al. Companion diagnostics for tec family kinase inhibitor therapy. WO 2014059368 A1.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ibrutinib-biotin
CAS Number1599432-18-4
PubChem CID73507493
IUPAC NameN'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
Molecular FormulaC56H80N12O9S
Molecular Weight1097.4
XLogP3
Topological Polar Surface Area284
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count35
Heavy Atom Count78
Formal Charge0
Complexity1830
SMILES
CN(CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C/C=C/C(=O)N3CCC[C@H](C3)N4C5=NC=NC(=C5C(=N4)C6=CC=C(C=C6)OC7=CC=CC=C7)N
InChI
InChI=1S/C56H80N12O9S/c1-66(30-11-21-50(72)67-31-10-14-42(38-67)68-55-51(54(57)61-40-62-55)52(65-68)41-22-24-44(25-23-41)77-43-15-3-2-4-16-43)29-8-7-26-58-48(70)19-9-20-49(71)60-28-13-33-75-35-37-76-36-34-74-32-12-27-59-47(69)18-6-5-17-46-53-45(39-78-46)63-56(73)64-53/h2-4,11,15-16,21-25,40,42,45-46,53H,5-10,12-14,17-20,26-39H2,1H3,(H,58,70)(H,59,69)(H,60,71)(H2,57,61,62)(H2,63,64,73)/b21-11+/t42-,45+,46+,53+/m1/s1
InChIKey
MZBZKVGVMZPBPH-AQXPWDSUSA-N
Chemical Structure
2D Structure
2D structure of Ibrutinib-biotin
CAS: 1599432-18-4
CID: 73507493
Formula: C56H80N12O9S
MW: 1097.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1097.4
XLogP33
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count35
Exact Mass1096.58919335
Monoisotopic Mass1096.58919335
Topological Polar Surface Area284 Ų
Heavy Atom Count78
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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