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HSD17B13-IN-54

CAT: 0804-HY-162207Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-54 (Compound 158) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of ≤ 0.1 μM for estradiol. HSD17B13-IN-54 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
2770247-49-7
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-54.html
Solubility
10 mM in DMSO
Smiles
OC1=C(Cl)C=C(C(NC2=CC=C(F)C(N=C(C)N3CC4=CC=CC=C4C(F)(F)F)=C2C3=O)=O)C=C1Cl
Molecular Formula
C24H15Cl2F4N3O3
Molecular Weight
540.29
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-54
CAS Number2770247-49-7
PubChem CID163301189
IUPAC Name3,5-dichloro-N-[8-fluoro-2-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
Molecular FormulaC24H15Cl2F4N3O3
Molecular Weight540.3
XLogP5.6
Topological Polar Surface Area82
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity864
SMILES
CC1=NC2=C(C=CC(=C2C(=O)N1CC3=CC=CC=C3C(F)(F)F)NC(=O)C4=CC(=C(C(=C4)Cl)O)Cl)F
InChI
InChI=1S/C24H15Cl2F4N3O3/c1-11-31-20-17(27)6-7-18(32-22(35)13-8-15(25)21(34)16(26)9-13)19(20)23(36)33(11)10-12-4-2-3-5-14(12)24(28,29)30/h2-9,34H,10H2,1H3,(H,32,35)
InChIKey
GFTZAKCFKZQRBD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-54
CAS: 2770247-49-7
CID: 163301189
Formula: C24H15Cl2F4N3O3
MW: 540.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.3
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass539.0426594
Monoisotopic Mass539.0426594
Topological Polar Surface Area82 Ų
Heavy Atom Count36
Formal Charge0
Complexity864
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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