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HSD17B13-IN-36

CAT: 0804-HY-157663Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-36 (compound 116) is a ppotent inhibitor of hydroxysteroid 17 -dehydrogenase 13 (HSD17B13), with the IC50 of [1].
CAS Number
2730027-86-6
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-36.html
Solubility
10 mM in DMSO
Smiles
O=S1(CCN(CC1)C2=CC=C(C=C2)C3=NC(OC4=C(C(O)=C(C=C4)F)F)=CC=N3)=O
Molecular Formula
C20H17F2N3O4S
Molecular Weight
433.43
References & Citations
[1]Inipharm, Inc. Preparation of substituted phenoxypyridines and phenoxypyrimidines as HSD17B13 inhibitors and uses thereof. World Intellectual Property Organization, WO2021211974 A1 2021-10-21
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-36
CAS Number2730027-86-6
PubChem CID166632328
IUPAC Name3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-4-yl]oxy-2,6-difluorophenol
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.4
XLogP2.8
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity657
SMILES
C1CS(=O)(=O)CCN1C2=CC=C(C=C2)C3=NC=CC(=N3)OC4=C(C(=C(C=C4)F)O)F
InChI
InChI=1S/C20H17F2N3O4S/c21-15-5-6-16(18(22)19(15)26)29-17-7-8-23-20(24-17)13-1-3-14(4-2-13)25-9-11-30(27,28)12-10-25/h1-8,26H,9-12H2
InChIKey
HJJXORHVLICVQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-36
CAS: 2730027-86-6
CID: 166632328
Formula: C20H17F2N3O4S
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass433.09078353
Monoisotopic Mass433.09078353
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity657
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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