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Chemical structure of Cbl-b-IN-1

GC62568

Cbl-b-IN-1

Also known as 4-(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

Cbl-b-IN-1 (example 519) is a Cbl-b inhibitor, extracted from patent WO2019148005A1, with an IC50 ＜100 nM

ChemicalCAS2368841-84-1MW498.62FormulaC29H34N6O2
CAS number
2368841-84-1
Molecular weight
498.62
Formula
C29H34N6O2
Solubility
DMSO ： 60 mg/mL (120·33 mM; ultrasonic and warming and heat to 60°C)
InChIKey
VXMQSDNIOKDJHW-UHFFFAOYSA-N
Catalogue number
GC62568
Brand
GLPBIO
Computed properties PubChem CID 139360969 · XLogP 2.4 · TPSA 85.2 Ų · H-bond donors 1
XLogP
2.4
TPSA
85.2 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
8
Heavy atoms
37

SMILES CN1C=NN=C1CC2(COC2)C3=CC(=CC=C3)NC(=O)C4=CC(=CC(=N4)C5CC5)CN6CCC7(C6)CC7

Computed descriptors from PubChem (CID 139360969), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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