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HSD17B13-IN-46

CAT: 0804-HY-157674Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-46 (Compound 351) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of [1].
CAS Number
2912453-90-6
UNSPSC
12352005
Target
17β-HSD
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/hsd17b13-in-46.html
Solubility
10 mM in DMSO
Smiles
COC1=C(C=CC(C(O)=O)=C1)NS(=O)(C2=CSC(C3=CC=C(C=C3)C4CCC4)=N2)=O
Molecular Formula
C21H20N2O5S2
Molecular Weight
444.52
References & Citations
[1]Wang G, et al. 17-beta-hydroxysteroid dehydrogenase type 13 inhibitors and methods of use thereof. U.S. , WO2023023310. 2023-5-11.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-46
CAS Number2912453-90-6
PubChem CID167475330
IUPAC Name4-[[2-(4-cyclobutylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
Molecular FormulaC21H20N2O5S2
Molecular Weight444.5
XLogP4.4
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity701
SMILES
COC1=C(C=CC(=C1)C(=O)O)NS(=O)(=O)C2=CSC(=N2)C3=CC=C(C=C3)C4CCC4
InChI
InChI=1S/C21H20N2O5S2/c1-28-18-11-16(21(24)25)9-10-17(18)23-30(26,27)19-12-29-20(22-19)15-7-5-14(6-8-15)13-3-2-4-13/h5-13,23H,2-4H2,1H3,(H,24,25)
InChIKey
OEKMKXNLMTXYME-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-46
CAS: 2912453-90-6
CID: 167475330
Formula: C21H20N2O5S2
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass444.08136409
Monoisotopic Mass444.08136409
Topological Polar Surface Area142 Ų
Heavy Atom Count30
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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