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HSD17B13-IN-76

CAT: 0804-HY-157724Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-76 (Compound 773) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of [1].
CAS Number
2912459-00-6
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-76.html
Solubility
10 mM in DMSO
Smiles
FC1=C(C=CC([C@H]2CC[C@@H](CC2)C(C)C)=C1F)C3=NC(S(NC4=C(C=C(C(F)=C4)C(O)=O)OC)(=O)=O)=CS3
Molecular Formula
C26H27F3N2O5S2
Molecular Weight
568.63
References & Citations
[1]Wang G, et al. 17-beta-hydroxysteroid dehydrogenase type 13 inhibitors and methods of use thereof. U.S. , WO2023023310. 2023-5-11.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-76
CAS Number2912459-00-6
PubChem CID168726327
IUPAC Name4-[[2-[2,3-difluoro-4-(4-propan-2-ylcyclohexyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
Molecular FormulaC26H27F3N2O5S2
Molecular Weight568.6
XLogP6.9
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity915
SMILES
CC(C)C1CCC(CC1)C2=C(C(=C(C=C2)C3=NC(=CS3)S(=O)(=O)NC4=C(C=C(C(=C4)F)C(=O)O)OC)F)F
InChI
InChI=1S/C26H27F3N2O5S2/c1-13(2)14-4-6-15(7-5-14)16-8-9-17(24(29)23(16)28)25-30-22(12-37-25)38(34,35)31-20-11-19(27)18(26(32)33)10-21(20)36-3/h8-15,31H,4-7H2,1-3H3,(H,32,33)
InChIKey
MJTHFFUZDIBGST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-76
CAS: 2912459-00-6
CID: 168726327
Formula: C26H27F3N2O5S2
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP36.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass568.13134880
Monoisotopic Mass568.13134880
Topological Polar Surface Area142 Ų
Heavy Atom Count38
Formal Charge0
Complexity915
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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