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Chemical structure of LDH-IN-1

GC32931

LDH-IN-1

Also known as 2-[5-(cyclopropylmethyl)-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

LDH-IN-1 is a novel pyrazole-based inhibitor of human lactate dehydrogenase (LDH) with IC50s of 32 and 27 nM for LDHA and LDHB, respectively

ChemicalCAS1964515-43-2MW570.68FormulaC30H26N4O4S2
CAS number
1964515-43-2
Molecular weight
570.68
Formula
C30H26N4O4S2
Solubility
DMSO ： 52 mg/mL (91·12 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
ALJORCZKMBZYCR-UHFFFAOYSA-N
Catalogue number
GC32931
Brand
GLPBIO
Computed properties PubChem CID 131955127 · XLogP 6.3 · TPSA 165 Ų · H-bond donors 2
XLogP
6.3
TPSA
165 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
9
Heavy atoms
40

SMILES C1CC1CC2=C(C(=NN2C3=NC(=CS3)C(=O)O)C4=CC=CC(=C4)C5=CC=CC=C5)CC6=CC=C(C=C6)S(=O)(=O)N

Computed descriptors from PubChem (CID 131955127), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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