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HBV-IN-46

CAT: 0804-HY-159160Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-159160Size:1 Each
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Description
HBV-IN-46 (compound 1.6) is an active metabolite. HBV-IN-46 is a HBV S-antigen inhibitor, with an EC50 of 2.6 nM[1].
CAS Number
3034992-40-7
UNSPSC
12352005
Target
HBV
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/hbv-in-46.html
Smiles
O=C1C(C(O)=O)=CN2[C@H](C(C)(C)C)CN3N=C4C(OCCCCCCCC(O)=O)=CC=CC4=C3C2=C1
Molecular Formula
C27H33N3O6
Molecular Weight
495.57
References & Citations
[1]Jeffery Zablocki, et al. Indazole pyridone compounds and uses thereof. Patent, WO2024077024A2.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hbv-IN-46
CAS Number3034992-40-7
PubChem CID171509073
IUPAC Name(8R)-8-tert-butyl-13-(7-carboxyheptoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
Molecular FormulaC27H33N3O6
Molecular Weight495.6
XLogP5
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity923
SMILES
CC(C)(C)[C@@H]1CN2C(=C3C=CC=C(C3=N2)OCCCCCCCC(=O)O)C4=CC(=O)C(=CN14)C(=O)O
InChI
InChI=1S/C27H33N3O6/c1-27(2,3)22-16-30-25(19-14-20(31)18(26(34)35)15-29(19)22)17-10-9-11-21(24(17)28-30)36-13-8-6-4-5-7-12-23(32)33/h9-11,14-15,22H,4-8,12-13,16H2,1-3H3,(H,32,33)(H,34,35)/t22-/m0/s1
InChIKey
WHRYLYWRGFOPMI-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Hbv-IN-46
CAS: 3034992-40-7
CID: 171509073
Formula: C27H33N3O6
MW: 495.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.6
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass495.23693578
Monoisotopic Mass495.23693578
Topological Polar Surface Area122 Ų
Heavy Atom Count36
Formal Charge0
Complexity923
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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