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Chemical structure of Obafistat

GC63480

Obafistat

Also known as [(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone

Obafistat is a potent aldo-keto reductase AKR1C3 inhibitor with an IC50 of 1·2 nM for human AKR1C3 (patent WO2017202817A1, example 4)

ChemicalCAS2160582-57-8MW365.38FormulaC15H16FN5O3S
CAS number
2160582-57-8
Molecular weight
365.38
Formula
C15H16FN5O3S
Solubility
DMSO ： 62·5 mg/mL (171·05 mM; ultrasonic and warming and heat to 60°C)
InChIKey
MQFQQVWKRIYYPY-TXEJJXNPSA-N
Catalogue number
GC63480
Brand
GLPBIO
Computed properties PubChem CID 139593465 · XLogP 0.7 · TPSA 108 Ų · H-bond donors 1
XLogP
0.7
TPSA
108 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
3
Heavy atoms
25

SMILES C1C[C@H]2CN(C[C@@H]1N2S(=O)(=O)C3=CC=CC(=C3)F)C(=O)C4=NNN=C4

Computed descriptors from PubChem (CID 139593465), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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