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Chemical structure of ALDH1A1-IN-2

GC64063

ALDH1A1-IN-2

Also known as 1-[4-[6-chloro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

ALDH1A1-IN-2 is a potent inhibitor of aldehyde dehydrogenase 1a1 (aldh1a1)· Aldehyde dehydrogenases (ALDH) constitute a family of enzymes that play a critical role in oxidizing various cytotoxic xenogenic and biogenic aldehydes· ALDH1A1-IN-2 has the potential for the research of cancer, inflammation, or obesity (extracted from patent WO2019089626A1, compound 295)

ChemicalCAS2231081-18-6MW494.99FormulaC25H23ClN4O3S
CAS number
2231081-18-6
Molecular weight
494.99
Formula
C25H23ClN4O3S
InChIKey
MIVWUIQZCQTJER-UHFFFAOYSA-N
Catalogue number
GC64063
Brand
GLPBIO
Computed properties PubChem CID 142581197 · XLogP 3 · TPSA 103 Ų · H-bond donors 0
XLogP
3
TPSA
103 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
34

SMILES CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2C4=CC=C(C=C4)C5(CC5)C#N)Cl

Computed descriptors from PubChem (CID 142581197), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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