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HSD17B13-IN-27

CAT: 0804-HY-161223Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-161223Size:1 Each
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Description
HSD17B13-IN-27 (compound 30) is a ppotent inhibitor of hydroxysteroid 17 -dehydrogenase 13 (HSD17B13), with the IC50 of [1].
CAS Number
2758802-31-0
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-27.html
Solubility
10 mM in DMSO
Smiles
FC1=C(O)C=CC(C(NC2=C(C(NCCC3=C(OC)C=CC=C3)=O)SC=C2)=O)=C1
Molecular Formula
C21H19FN2O4S
Molecular Weight
414.45
References & Citations
[1]Inipharm, Inc. Preparation of thiophene carboxamides as HSD17β13 inhibitors and uses thereof. World Intellectual Property Organization, WO2022020714 A1 2022-01-27
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-27
CAS Number2758802-31-0
PubChem CID162685461
IUPAC Name3-[(3-fluoro-4-hydroxybenzoyl)amino]-N-[2-(2-methoxyphenyl)ethyl]thiophene-2-carboxamide
Molecular FormulaC21H19FN2O4S
Molecular Weight414.5
XLogP4.3
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity567
SMILES
COC1=CC=CC=C1CCNC(=O)C2=C(C=CS2)NC(=O)C3=CC(=C(C=C3)O)F
InChI
InChI=1S/C21H19FN2O4S/c1-28-18-5-3-2-4-13(18)8-10-23-21(27)19-16(9-11-29-19)24-20(26)14-6-7-17(25)15(22)12-14/h2-7,9,11-12,25H,8,10H2,1H3,(H,23,27)(H,24,26)
InChIKey
JWIBLVIOAXHHLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-27
CAS: 2758802-31-0
CID: 162685461
Formula: C21H19FN2O4S
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass414.10495643
Monoisotopic Mass414.10495643
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity567
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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