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HSD17B13-IN-32

CAT: 0804-HY-163245Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-32 (Compound 67) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of ≤ 0.1 μM for estradiol. HSD17B13-IN-32can 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
2770246-61-0
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-32.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC(Cl)=C(C(Cl)=C1)O)NC2=CC=CC(N=CN3CC4=NNC5=C4C=CC=C5)=C2C3=O
Molecular Formula
C23H15Cl2N5O3
Molecular Weight
480.30
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-32
CAS Number2770246-61-0
PubChem CID163301200
IUPAC Name3,5-dichloro-4-hydroxy-N-[3-(2H-indazol-3-ylmethyl)-4-oxoquinazolin-5-yl]benzamide
Molecular FormulaC23H15Cl2N5O3
Molecular Weight480.3
XLogP4.3
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity773
SMILES
C1=CC2=C(NN=C2C=C1)CN3C=NC4=C(C3=O)C(=CC=C4)NC(=O)C5=CC(=C(C(=C5)Cl)O)Cl
InChI
InChI=1S/C23H15Cl2N5O3/c24-14-8-12(9-15(25)21(14)31)22(32)27-18-7-3-6-17-20(18)23(33)30(11-26-17)10-19-13-4-1-2-5-16(13)28-29-19/h1-9,11,31H,10H2,(H,27,32)(H,28,29)
InChIKey
XCYYXVGZPKYARW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-32
CAS: 2770246-61-0
CID: 163301200
Formula: C23H15Cl2N5O3
MW: 480.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.3
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass479.0551947
Monoisotopic Mass479.0551947
Topological Polar Surface Area111 Ų
Heavy Atom Count33
Formal Charge0
Complexity773
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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