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Chemical structure of ALDH3A1-IN-3

GC72957

ALDH3A1-IN-3

Also known as N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide

ALDH3A1-IN-3 (CB29) is a selective inhibitor of ALDH3A1, with a Ki value of 4·7 μM and an IC50 value of 16 μM

ChemicalCAS315239-63-5MW349.36FormulaC15H15N3O5S
CAS number
315239-63-5
Molecular weight
349.36
Formula
C15H15N3O5S
InChIKey
JXZXJHWSQKISBZ-UHFFFAOYSA-N
Catalogue number
GC72957
Brand
GLPBIO
Computed properties PubChem CID 3854043 · XLogP 2.3 · TPSA 129 Ų · H-bond donors 2
XLogP
2.3
TPSA
129 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
24

SMILES CC(=O)NC1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Computed descriptors from PubChem (CID 3854043), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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