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HSD17B13-IN-67

CAT: 0804-HY-157708Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-67 (Compound 677) is an inhibitor of hydroxysteroid 17β-dehydrogenase 13 (HSD17B13) with an IC50 value of [1].
CAS Number
2912457-83-9
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-67.html
Solubility
10 mM in DMSO
Smiles
COC1=C(C=C(C(C(O)=O)=C1)F)NS(=O)(C2=COC(C3=CC=C(C=C3C(F)(F)F)C4=CCC(CC4)C(F)(F)F)=N2)=O
Molecular Formula
C25H19F7N2O6S
Molecular Weight
608.48
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-67
CAS Number2912457-83-9
PubChem CID167476316
IUPAC Name2-fluoro-5-methoxy-4-[[2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-oxazol-4-yl]sulfonylamino]benzoic acid
Molecular FormulaC25H19F7N2O6S
Molecular Weight608.5
XLogP5.7
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1080
SMILES
COC1=C(C=C(C(=C1)C(=O)O)F)NS(=O)(=O)C2=COC(=N2)C3=C(C=C(C=C3)C4=CCC(CC4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H19F7N2O6S/c1-39-20-9-16(23(35)36)18(26)10-19(20)34-41(37,38)21-11-40-22(33-21)15-7-4-13(8-17(15)25(30,31)32)12-2-5-14(6-3-12)24(27,28)29/h2,4,7-11,14,34H,3,5-6H2,1H3,(H,35,36)
InChIKey
QWCINCGFTRJKMJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-67
CAS: 2912457-83-9
CID: 167476316
Formula: C25H19F7N2O6S
MW: 608.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.5
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass608.08520464
Monoisotopic Mass608.08520464
Topological Polar Surface Area127 Ų
Heavy Atom Count41
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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