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HSD17B13-IN-2

CAT: 0804-HY-156735-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156735-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HSD17B13-IN-2 (compound 1) is a potent hydroxysteroid 17ß-dehydrogenase 13 (HSD17B13) inhibitor. HSD17B13-IN-2 has cell experimental activity[1].
CAS Number
863564-24-3
UNSPSC
12352005
Target
17β-HSD
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/hsd17b13-in-2.html
Purity
99.72
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC[C@]1(O)CC[C@H](COC2=CC=CC=C2F)CC1)C3=CC(F)=C(O)C=C3
Molecular Formula
C21H23F2NO4
Molecular Weight
391.41
References & Citations
[1]Liu S, et, al. Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13. Nat Commun. 2023 Aug 24;14 (1) :5158.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hsd17B13-IN-2
CAS Number863564-24-3
PubChem CID11486127
IUPAC Name3-fluoro-N-[[4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl]methyl]-4-hydroxybenzamide
Molecular FormulaC21H23F2NO4
Molecular Weight391.4
XLogP3.4
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity513
SMILES
C1CC(CCC1COC2=CC=CC=C2F)(CNC(=O)C3=CC(=C(C=C3)O)F)O
InChI
InChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)
InChIKey
GPSLYTIDVZDODP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-2
CAS: 863564-24-3
CID: 11486127
Formula: C21H23F2NO4
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass391.15951454
Monoisotopic Mass391.15951454
Topological Polar Surface Area78.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity513
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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