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Cbl-b-IN-12

CAT: 0804-HY-156768-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156768-01Size:1 mg
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Description
Cbl-b-IN-12 (Example 10) is a casitas B-lineage lymphoma-b (CBL-B) inhibitor with an IC50 of [1].
CAS Number
2851871-29-7
UNSPSC
12352005
Target
E1/E2/E3 Enzyme
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cbl-b-in-12.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C2=CC=CC(C3(CC4=NN=CN4C)COC3)=C2)C=C5C(C(F)(F)F)=CC(CN6CCC7(CC7)C6)=CN15
Molecular Formula
C28H29F3N6O2
Molecular Weight
538.56
References & Citations
[1]Yingzhi Bi, et al. Compounds, compositions and methods of treating cancer. Patent WO2022221704A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cbl-b-IN-12
CAS Number2851871-29-7
PubChem CID166079710
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
Molecular FormulaC28H29F3N6O2
Molecular Weight538.6
XLogP1.7
Topological Polar Surface Area66.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1110
SMILES
CN1C=NN=C1CC2(COC2)C3=CC(=CC=C3)N4C=C5C(=CC(=CN5C4=O)CN6CCC7(C6)CC7)C(F)(F)F
InChI
InChI=1S/C28H29F3N6O2/c1-34-18-32-33-24(34)11-27(16-39-17-27)20-3-2-4-21(10-20)36-14-23-22(28(29,30)31)9-19(13-37(23)25(36)38)12-35-8-7-26(15-35)5-6-26/h2-4,9-10,13-14,18H,5-8,11-12,15-17H2,1H3
InChIKey
QWIYHMAATGUUNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cbl-b-IN-12
CAS: 2851871-29-7
CID: 166079710
Formula: C28H29F3N6O2
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass538.23040868
Monoisotopic Mass538.23040868
Topological Polar Surface Area66.7 Ų
Heavy Atom Count39
Formal Charge0
Complexity1110
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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