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+.

BI-3231 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
BI3231 | compound 45 [PMID: 36727857]
Database Links Click here for help
GtoPdb PubChem SID 479821268
PubChem CID 167312378
Search Google for chemical match using the InChIKey XKDHFIPNTTUSIA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XKDHFIPNTTUSIA
UniChem Compound Search for chemical match using the InChIKey XKDHFIPNTTUSIA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XKDHFIPNTTUSIA-UHFFFAOYSA-N

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MedChemExpress
BI-3231 (links to external site)
Cat. No. HY-148814