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Chemical structure of F44-A13

GC75785

F44-A13

Also known as [2-[[tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate

F44-A13 is an orally active and highly selective farnesoid X receptor (FXR) antagonist with an IC50 value of 1·1 μM

ChemicalCAS1338190-14-9MW544.71FormulaC28H40N4O5S
CAS number
1338190-14-9
Molecular weight
544.71
Formula
C28H40N4O5S
InChIKey
ARHQGFNNEONRES-UHFFFAOYSA-N
Catalogue number
GC75785
Brand
GLPBIO
Computed properties PubChem CID 83279418 · XLogP 3.9 · TPSA 116 Ų · H-bond donors 2
XLogP
3.9
TPSA
116 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
12
Heavy atoms
38

SMILES CCN(CC)C1=CC(=C(C=C1)CN(CC2CC2)C(=O)NC(C)(C)C)OS(=O)(=O)C3=CC=C(C=C3)NC(=O)C

Computed descriptors from PubChem (CID 83279418), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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