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HSD17B13-IN-58

CAT: 0931-T86647-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T86647-01Size:100 mg
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CAS Number
2770246-89-2
Target
Dehydrogenase
Related Pathways
Metabolism
Bioactivity
HSD17B13-IN-58 (96) acts as an inhibitor of 17β-Hydroxysteroid dehydrogenases (HSD17B13), demonstrating potent activity with an IC 50 of less than 0.1 μM for Estradiol. This compound is primarily utilized in research related to Nonalcoholic fatty liver diseases (NAFLD) [1].
Smiles
N(C(=O)C1=CC(Cl)=C(O)C(Cl)=C1)C2=C3C(N=C(C)N(CC4=C(OC(F)(F)F)C=CC=C4)C3=O)=NC=C2
Molecular Formula
C23H15Cl2F3N4O4
Molecular Weight
539.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hsd17B13-IN-58
CAS Number2770246-89-2
PubChem CID163301060
IUPAC Name3,5-dichloro-4-hydroxy-N-[2-methyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]benzamide
Molecular FormulaC23H15Cl2F3N4O4
Molecular Weight539.3
XLogP5.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity852
SMILES
CC1=NC2=NC=CC(=C2C(=O)N1CC3=CC=CC=C3OC(F)(F)F)NC(=O)C4=CC(=C(C(=C4)Cl)O)Cl
InChI
InChI=1S/C23H15Cl2F3N4O4/c1-11-30-20-18(22(35)32(11)10-12-4-2-3-5-17(12)36-23(26,27)28)16(6-7-29-20)31-21(34)13-8-14(24)19(33)15(25)9-13/h2-9,33H,10H2,1H3,(H,29,31,34)
InChIKey
RCODTGWXHLOIOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-58
CAS: 2770246-89-2
CID: 163301060
Formula: C23H15Cl2F3N4O4
MW: 539.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.3
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass538.0422448
Monoisotopic Mass538.0422448
Topological Polar Surface Area104 Ų
Heavy Atom Count36
Formal Charge0
Complexity852
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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