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Chemical structure of CHI3L1-IN-1

GC75784

CHI3L1-IN-1

Also known as (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine

CHI3L1-IN-1 (Compound 30) is an inhibitor for Chitinase-3-like protein 1 (CHI3L1) (YKL-40) with IC50 of 50 nM

ChemicalCAS2982256-78-8MW420.38FormulaC22H27Cl2N3O
CAS number
2982256-78-8
Molecular weight
420.38
Formula
C22H27Cl2N3O
Solubility
DMSO： 25 mg/mL (59·47 mM; ultrasonic and warming and heat to 60°C)
InChIKey
GQUVGWGVUVRLTF-KKSFZXQISA-N
Catalogue number
GC75784
Brand
GLPBIO
Computed properties PubChem CID 168678956 · XLogP 5.2 · TPSA 28.6 Ų · H-bond donors 0
XLogP
5.2
TPSA
28.6 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
28

SMILES C[C@H]1CN([C@H](CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NC=CC(=C4)Cl

Computed descriptors from PubChem (CID 168678956), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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