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HSD17B13-IN-95

CAT: 0804-HY-162221Size: 1 EachDry Ice: NoHazardous: No
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Description
HSD17B13-IN-95 (1) is an inhibitor of 17 β-hydroxysteroid dehydrogenase (HSD17B13), and its IC50 value for estradiol is [1].
CAS Number
2849338-41-4
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-95.html
Solubility
10 mM in DMSO
Smiles
OC1=CC=C(C(NC2=C3C(N=CN(CCC4=CC=CC=C4OC(F)(F)F)C3=O)=CC=C2)=O)N=C1C(F)(F)F
Molecular Formula
C24H16F6N4O4
Molecular Weight
538.40
References & Citations
[1]Joshua Odingo, et al. Hydroxypyridine hsd17b13 inhibitors and uses thereof. 2019 Apr;15 (4) :322-330. WO2022216626A1.2022-10-13.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-95
CAS Number2849338-41-4
PubChem CID165403760
IUPAC Name5-hydroxy-N-[4-oxo-3-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazolin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Molecular FormulaC24H16F6N4O4
Molecular Weight538.4
XLogP5.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity885
SMILES
C1=CC=C(C(=C1)CCN2C=NC3=C(C2=O)C(=CC=C3)NC(=O)C4=NC(=C(C=C4)O)C(F)(F)F)OC(F)(F)F
InChI
InChI=1S/C24H16F6N4O4/c25-23(26,27)20-17(35)9-8-16(32-20)21(36)33-15-6-3-5-14-19(15)22(37)34(12-31-14)11-10-13-4-1-2-7-18(13)38-24(28,29)30/h1-9,12,35H,10-11H2,(H,33,36)
InChIKey
SPPSPRQAEXJVFI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-95
CAS: 2849338-41-4
CID: 165403760
Formula: C24H16F6N4O4
MW: 538.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.4
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass538.10757398
Monoisotopic Mass538.10757398
Topological Polar Surface Area104 Ų
Heavy Atom Count38
Formal Charge0
Complexity885
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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