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HSD17B13-IN-91

CAT: 0804-HY-162217Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-91 (Compound 5) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value for estradiol that is greater than 0.1 μM and less than or equal to 0.5 μM. HSD17B13-IN-91 can be used for research on liver diseases, metabolic diseases, or cardiovascular diseases, such as NAFLD or NASH, as well as drug-induced liver injury (DILI) [1].
CAS Number
2848620-83-5
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-91.html
Solubility
10 mM in DMSO
Smiles
OC1=C(Cl)C=C(C(NC2=C(C(NCCC(C)(C)C)=O)C(C)=NS2)=O)C=C1
Molecular Formula
C18H22ClN3O3S
Molecular Weight
395.90
References & Citations
[1]Anandan S K, et al. Dichlorophenol HSD17B13 inhibitors and uses thereof. U.S., WO2022103960. 2023-11-28.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-91
CAS Number2848620-83-5
PubChem CID165403791
IUPAC Name5-[(3-chloro-4-hydroxybenzoyl)amino]-N-(3,3-dimethylbutyl)-3-methyl-1,2-thiazole-4-carboxamide
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.9
XLogP4.7
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity514
SMILES
CC1=NSC(=C1C(=O)NCCC(C)(C)C)NC(=O)C2=CC(=C(C=C2)O)Cl
InChI
InChI=1S/C18H22ClN3O3S/c1-10-14(16(25)20-8-7-18(2,3)4)17(26-22-10)21-15(24)11-5-6-13(23)12(19)9-11/h5-6,9,23H,7-8H2,1-4H3,(H,20,25)(H,21,24)
InChIKey
ZGQWGQLWCLVNPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-91
CAS: 2848620-83-5
CID: 165403791
Formula: C18H22ClN3O3S
MW: 395.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.9
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass395.1070404
Monoisotopic Mass395.1070404
Topological Polar Surface Area120 Ų
Heavy Atom Count26
Formal Charge0
Complexity514
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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