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Chemical structure of A1AT modulator 2

GC68586

A1AT modulator 2

Also known as 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

A1AT modulator 2 (compound 33) is a regulator of A1AT (α-1 antitrypsin), with an IC50 value greater than 1·0 μM and an EC50 value less than 0·4 μM· A1AT modulator 2 can be used for research on infections and inflammation

ChemicalCAS2555004-05-0MW455.48FormulaC27H22FN3O3
CAS number
2555004-05-0
Molecular weight
455.48
Formula
C27H22FN3O3
Solubility
DMSO : 50 mg/mL (109·77 mM; Need ultrasonic)
InChIKey
BEMKXFFRSZUYSK-UHFFFAOYSA-N
Catalogue number
GC68586
Brand
GLPBIO
Computed properties PubChem CID 155285167 · XLogP 5 · TPSA 80.1 Ų · H-bond donors 2
XLogP
5
TPSA
80.1 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
34

SMILES C1COCCC1C2=C(C3=C(N2C4=CC=C(C=C4)F)C=C5C=NNC5=C3)C6=CC=C(C=C6)C(=O)O

Computed descriptors from PubChem (CID 155285167), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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