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HSD17B13-IN-37

CAT: 0804-HY-163248Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-37 (78) is a 17β-Hydroxysteroid dehydrogenases (HSD17B13) inhibitor, with an IC50 of [1].
CAS Number
2770246-71-2
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-37.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC(Cl)=C(C(Cl)=C1)O)NC2=CC=CC(N=CN3C(C4=CC=CC=C4)C5=CC=CC=C5)=C2C3=O
Molecular Formula
C28H19Cl2N3O3
Molecular Weight
516.37
References & Citations
[1]Sampath Kumar Anandan, et al. Dichlorophenol hsd17b13 inhibitors and uses thereof. Patent WO2022103960.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-37
CAS Number2770246-71-2
PubChem CID163300989
IUPAC NameN-(3-benzhydryl-4-oxoquinazolin-5-yl)-3,5-dichloro-4-hydroxybenzamide
Molecular FormulaC28H19Cl2N3O3
Molecular Weight516.4
XLogP6.4
Topological Polar Surface Area82
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity784
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C=NC4=C(C3=O)C(=CC=C4)NC(=O)C5=CC(=C(C(=C5)Cl)O)Cl
InChI
InChI=1S/C28H19Cl2N3O3/c29-20-14-19(15-21(30)26(20)34)27(35)32-23-13-7-12-22-24(23)28(36)33(16-31-22)25(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,25,34H,(H,32,35)
InChIKey
BXYDGYDPIBIQNF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-37
CAS: 2770246-71-2
CID: 163300989
Formula: C28H19Cl2N3O3
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass515.0803469
Monoisotopic Mass515.0803469
Topological Polar Surface Area82 Ų
Heavy Atom Count36
Formal Charge0
Complexity784
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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