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HSD17B13-IN-25

CAT: 0804-HY-163241Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-25 (43) is a 17β-Hydroxysteroid dehydrogenases (HSD17B13) inhibitor, with an IC50 of [1].
CAS Number
2770246-39-2
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-25.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=NC(Cl)=C(C(Cl)=C1)O)NC2=CC=CC(N=CN3CC4=C(C(F)(F)F)C=CC=C4)=C2C3=O
Molecular Formula
C22H13Cl2F3N4O3
Molecular Weight
509.26
References & Citations
[1]Sampath Kumar Anandan, et al. Dichlorophenol hsd17b13 inhibitors and uses thereof. Patent WO2022103960.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-25
CAS Number2770246-39-2
PubChem CID163301197
IUPAC Name4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
Molecular FormulaC22H13Cl2F3N4O3
Molecular Weight509.3
XLogP5.2
Topological Polar Surface Area94.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity802
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C(=CC=C3)NC(=O)C4=NC(=C(C(=C4)Cl)O)Cl)C(F)(F)F
InChI
InChI=1S/C22H13Cl2F3N4O3/c23-13-8-16(29-19(24)18(13)32)20(33)30-15-7-3-6-14-17(15)21(34)31(10-28-14)9-11-4-1-2-5-12(11)22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKey
DCXQLIVJYVQLJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-25
CAS: 2770246-39-2
CID: 163301197
Formula: C22H13Cl2F3N4O3
MW: 509.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.3
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass508.0316802
Monoisotopic Mass508.0316802
Topological Polar Surface Area94.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity802
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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