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HSD17B13-IN-21

CAT: 0931-T86610-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86610-01Size:10 mg
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CAS Number
2758802-18-3
Target
Dehydrogenase
Related Pathways
Metabolism
Bioactivity
HSD17B13-IN-21 (compound 17) serves as a potent inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13), exhibiting an IC50 of < 0.1 μM for estradiol and < 1 μM for Leukotriene B3 as substrates. This compound plays a crucial role in the management of nonalcoholic fatty liver diseases (NAFLDs), including nonalcoholic steatohepatitis (NASH) [1].
Smiles
C(NCCC1=C(OC)C=CC=C1)(=O)C2=C(NC(=O)C3=CC(Cl)=C(O)C=C3)C=C(Cl)S2
Molecular Formula
C21H18Cl2N2O4S
Molecular Weight
465.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hsd17B13-IN-21
CAS Number2758802-18-3
PubChem CID162685463
IUPAC Name5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-N-[2-(2-methoxyphenyl)ethyl]thiophene-2-carboxamide
Molecular FormulaC21H18Cl2N2O4S
Molecular Weight465.3
XLogP5.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity599
SMILES
COC1=CC=CC=C1CCNC(=O)C2=C(C=C(S2)Cl)NC(=O)C3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C21H18Cl2N2O4S/c1-29-17-5-3-2-4-12(17)8-9-24-21(28)19-15(11-18(23)30-19)25-20(27)13-6-7-16(26)14(22)10-13/h2-7,10-11,26H,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKey
QJMCYBURPYMYKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-21
CAS: 2758802-18-3
CID: 162685463
Formula: C21H18Cl2N2O4S
MW: 465.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.3
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass464.0364336
Monoisotopic Mass464.0364336
Topological Polar Surface Area116 Ų
Heavy Atom Count30
Formal Charge0
Complexity599
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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BA7090-1HSD17B13-IN-3
HY-174253HSD17B13-IN-105
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HY-161220HSD17B13-IN-19
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