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HSD17B13-IN-64

CAT: 0804-HY-163260Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-64 (Compound 143) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of ≤ 0.1 μM for estradiol. HSD17B13-IN-64 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
2770247-34-0
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-64.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC(Cl)=C(C(Cl)=C1)O)NC2=CC=CC(N=CN3CC4=NC=CC=C4Cl)=C2C3=O
Molecular Formula
C21H13Cl3N4O3
Molecular Weight
475.71
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-64
CAS Number2770247-34-0
PubChem CID163301050
IUPAC Name3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
Molecular FormulaC21H13Cl3N4O3
Molecular Weight475.7
XLogP4.3
Topological Polar Surface Area94.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity699
SMILES
C1=CC2=C(C(=C1)NC(=O)C3=CC(=C(C(=C3)Cl)O)Cl)C(=O)N(C=N2)CC4=C(C=CC=N4)Cl
InChI
InChI=1S/C21H13Cl3N4O3/c22-12-3-2-6-25-17(12)9-28-10-26-15-4-1-5-16(18(15)21(28)31)27-20(30)11-7-13(23)19(29)14(24)8-11/h1-8,10,29H,9H2,(H,27,30)
InChIKey
QDTISCHRMRFVLR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-64
CAS: 2770247-34-0
CID: 163301050
Formula: C21H13Cl3N4O3
MW: 475.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.7
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass474.005323
Monoisotopic Mass474.005323
Topological Polar Surface Area94.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity699
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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