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HSD17B13-IN-52

CAT: 0804-HY-163251Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-52 (Compound 84) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of ≤ 0.1 μM for estradiol. HSD17B13-IN-52 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
2770246-77-8
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-52.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC(Cl)=C(C(Cl)=C1)O)NC2=CC=CC(N=CN3CC4=C(N5CCOCC5)C=CC=C4)=C2C3=O
Molecular Formula
C26H22Cl2N4O4
Molecular Weight
525.38
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-52
CAS Number2770246-77-8
PubChem CID163301070
IUPAC Name3,5-dichloro-4-hydroxy-N-[3-[(2-morpholin-4-ylphenyl)methyl]-4-oxoquinazolin-5-yl]benzamide
Molecular FormulaC26H22Cl2N4O4
Molecular Weight525.4
XLogP4.4
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity814
SMILES
C1COCCN1C2=CC=CC=C2CN3C=NC4=C(C3=O)C(=CC=C4)NC(=O)C5=CC(=C(C(=C5)Cl)O)Cl
InChI
InChI=1S/C26H22Cl2N4O4/c27-18-12-17(13-19(28)24(18)33)25(34)30-21-6-3-5-20-23(21)26(35)32(15-29-20)14-16-4-1-2-7-22(16)31-8-10-36-11-9-31/h1-7,12-13,15,33H,8-11,14H2,(H,30,34)
InChIKey
WZDQFKAHFLUNMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-52
CAS: 2770246-77-8
CID: 163301070
Formula: C26H22Cl2N4O4
MW: 525.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.4
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass524.1018106
Monoisotopic Mass524.1018106
Topological Polar Surface Area94.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity814
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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