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Cbl-b-IN-1

CAT: 0804-HY-136339-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136339-01Size:5 mg
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Description
Cbl-b-IN-1 (Example 519) is an inhibitor of Cbl-b, with an IC50 of less than 100 nM. Cbl-b-IN-1 can promote the secretion of cytokines such as IL-2, IFN-γ, and TNF-α, facilitate T cell activation, and enhance the TCR signaling pathway. Cbl-b-IN-1 can be used in research on immunomodulation[1][2].
CAS Number
2368841-84-1
UNSPSC
12352005
Target
E1/E2/E3 Enzyme; Interleukin Related
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cbl-b-in-1.html
Purity
99.66
Solubility
DMSO : 60 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=NC(C2CC2)=CC(CN(CC3)CC43CC4)=C1)NC5=CC=CC(C6(CC7=NN=CN7C)COC6)=C5
Molecular Formula
C29H34N6O2
Molecular Weight
498.62
References & Citations
[1]BARSANTI PAUL A (US), et al. INHIBITORS OF CBL-B AND METHODS OF USE THEREOF. WO/2019/148005A1.|[2]Wang J, et al. Cbl-b inhibition promotes less differentiated phenotypes of T cells with enhanced cytokine production. Cell Immunol. 2024 Sep-Oct;403-404:104863.
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

Cbl-b-IN-1
CAS Number2368841-84-1
PubChem CID139360969
IUPAC Name4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
Molecular FormulaC29H34N6O2
Molecular Weight498.6
XLogP2.4
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity842
SMILES
CN1C=NN=C1CC2(COC2)C3=CC(=CC=C3)NC(=O)C4=CC(=CC(=N4)C5CC5)CN6CCC7(C6)CC7
InChI
InChI=1S/C29H34N6O2/c1-34-19-30-33-26(34)14-29(17-37-18-29)22-3-2-4-23(13-22)31-27(36)25-12-20(11-24(32-25)21-5-6-21)15-35-10-9-28(16-35)7-8-28/h2-4,11-13,19,21H,5-10,14-18H2,1H3,(H,31,36)
InChIKey
VXMQSDNIOKDJHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cbl-b-IN-1
CAS: 2368841-84-1
CID: 139360969
Formula: C29H34N6O2
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass498.27432435
Monoisotopic Mass498.27432435
Topological Polar Surface Area85.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity842
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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