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Chemical structure of MCI-INI-3

GC91980

MCI-INI-3

Also known as methyl 5-(1,3-benzodioxol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate

MCI-INI-3 is an inhibitor of aldehyde dehydrogenase 1A3 (ALDH1A3; Ki = 0·55 ?M)

ChemicalCAS1011366-31-6MW373.4FormulaC21H15N3O4
CAS number
1011366-31-6
Molecular weight
373.4
Formula
C21H15N3O4
Solubility
Acetonitrile： Slightly soluble： 0·1–1 mg/ml,DMSO： Sparingly soluble： 1–10 mg/ml
InChIKey
DCSWTUKGGUNNLU-UHFFFAOYSA-N
Catalogue number
GC91980
Brand
GLPBIO
Computed properties PubChem CID 29092222 · XLogP 3.6 · TPSA 75 Ų · H-bond donors 0
XLogP
3.6
TPSA
75 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
28

SMILES COC(=O)C1=CC(=NC2=CC(=NN12)C3=CC=CC=C3)C4=CC5=C(C=C4)OCO5

Computed descriptors from PubChem (CID 29092222), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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