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HSD17B13-IN-42

CAT: 0804-HY-161226Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-42 (compound 10) is a ppotent inhibitor of hydroxysteroid 17 -dehydrogenase 13 (HSD17B13), with the IC50 of [1].
CAS Number
2770246-10-9
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-42.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C(NC(C3=CC(Cl)=C(O)C(Cl)=C3)=O)C=CC=C2N=CN1CC4=CC=CC(OC(F)(F)F)=C4
Molecular Formula
C23H14Cl2F3N3O4
Molecular Weight
524.28
References & Citations
[1]Inipharm, Inc. Preparation of dichlorophenol derivatives as HSD17B13 inhibitors and uses thereof. World Intellectual Property Organization, WO2022103960 A1 2022-05-19
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-42
CAS Number2770246-10-9
PubChem CID167072057
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]benzamide
Molecular FormulaC23H14Cl2F3N3O4
Molecular Weight524.3
XLogP5.9
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity805
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)CN2C=NC3=C(C2=O)C(=CC=C3)NC(=O)C4=CC(=C(C(=C4)Cl)O)Cl
InChI
InChI=1S/C23H14Cl2F3N3O4/c24-15-8-13(9-16(25)20(15)32)21(33)30-18-6-2-5-17-19(18)22(34)31(11-29-17)10-12-3-1-4-14(7-12)35-23(26,27)28/h1-9,11,32H,10H2,(H,30,33)
InChIKey
OPOOJYGHWHUUAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-42
CAS: 2770246-10-9
CID: 167072057
Formula: C23H14Cl2F3N3O4
MW: 524.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.3
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass523.0313458
Monoisotopic Mass523.0313458
Topological Polar Surface Area91.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity805
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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