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HSD17B13-IN-62

CAT: 0931-T86652-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T86652-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2770247-32-8
Target
Dehydrogenase
Related Pathways
Metabolism
Bioactivity
HSD17B13-IN-62 (141) serves as an inhibitor of 17β-Hydroxysteroid dehydrogenases (HSD17B13), exhibiting potent activity with an IC50 of <0.1 μM against Estradiol. It is primarily utilized in the study of NAFLD (Nonalcoholic fatty liver diseases) [1].
Smiles
N(C(=O)C1=CC(Cl)=C(O)C(Cl)=N1)C2=C3C(N=C(C)N(CC4=C(OC(F)(F)F)C=CC=C4)C3=O)=C(C)C=C2
Molecular Formula
C24H17Cl2F3N4O4
Molecular Weight
553.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hsd17B13-IN-62
CAS Number2770247-32-8
PubChem CID163301214
IUPAC Name4,6-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
Molecular FormulaC24H17Cl2F3N4O4
Molecular Weight553.3
XLogP5.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity895
SMILES
CC1=C2C(=C(C=C1)NC(=O)C3=NC(=C(C(=C3)Cl)O)Cl)C(=O)N(C(=N2)C)CC4=CC=CC=C4OC(F)(F)F
InChI
InChI=1S/C24H17Cl2F3N4O4/c1-11-7-8-15(32-22(35)16-9-14(25)20(34)21(26)31-16)18-19(11)30-12(2)33(23(18)36)10-13-5-3-4-6-17(13)37-24(27,28)29/h3-9,34H,10H2,1-2H3,(H,32,35)
InChIKey
TUQNXIQURRVRBT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsd17B13-IN-62
CAS: 2770247-32-8
CID: 163301214
Formula: C24H17Cl2F3N4O4
MW: 553.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.3
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass552.0578949
Monoisotopic Mass552.0578949
Topological Polar Surface Area104 Ų
Heavy Atom Count37
Formal Charge0
Complexity895
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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