BI-3231   Click here for help

GtoPdb Ligand ID: 12478

Synonyms: BI3231 | compound 45 [PMID: 36727857]
Compound class: Synthetic organic
Comment: BI-3231 is a chemical probe (inhibitor) that is available for the study of HSD17B13, its pharmacology and its role in physiological and pathophysiological processes [1]. It is freely available through Boehringer Ingelheim's opnMe platform. Binding of BI-3231 to HSD17B13 is dependent on the presence of NAD+.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 110.87
Molecular weight 380.37
XLogP 1.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1C(=O)C(=CN(CC2=NN=C(C3=C(C(=C(C=C3)F)O)F)S2)C1=O)C
Isomeric SMILES FC1=C(C=CC(=C1O)F)C2=NN=C(S2)CN3C(N(C(C(=C3)C)=O)CC)=O
InChI InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3
InChI Key XKDHFIPNTTUSIA-UHFFFAOYSA-N
References
1. Thamm S, Willwacher MK, Aspnes GE, Bretschneider T, Brown NF, Buschbom-Helmke S, Fox T, Gargano EM, Grabowski D, Hoenke C et al.. (2023)
Discovery of a Novel Potent and Selective HSD17B13 Inhibitor, BI-3231, a Well-Characterized Chemical Probe Available for Open Science.
J Med Chem, 66 (4): 2832-2850. [PMID:36727857]