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AB-161

CAT: 0013-GTR19241021-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241021-01Size:25 mg
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Description
AB-161 is an orally bioavailable small molecule that destabilizes HBV RNA and inhibits PAPD5/7, primarily acting in the liver. It potently reduces hepatitis B surface antigen (HBsAg) levels with an EC50 of 2.2 nM and is used in research for investigating HBV infection, including in vitro and in vivo studies.
CAS Number
2848560-66-5
Field of Research
Infectious Disease & Virology
Smiles
C (C) (C) (C) [C@@H]1CC2=C (C3=C1C=C (C (O) =O) C (=O) N3) N=C4N2C=C (OC) C=C4OC (F) F
Molecular Formula
C21H21F2N3O5
Molecular Weight
433.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(8S)-8-tert-butyl-15-(difluoromethoxy)-13-methoxy-4-oxo-3,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),5,12,14,16-hexaene-5-carboxylic acid
CAS Number2848560-66-5
PubChem CID165402387
IUPAC Name(8S)-8-tert-butyl-15-(difluoromethoxy)-13-methoxy-4-oxo-3,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),5,12,14,16-hexaene-5-carboxylic acid
Molecular FormulaC21H21F2N3O5
Molecular Weight433.4
XLogP4.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity837
SMILES
CC(C)(C)[C@@H]1CC2=C(C3=C1C=C(C(=O)N3)C(=O)O)N=C4N2C=C(C=C4OC(F)F)OC
InChI
InChI=1S/C21H21F2N3O5/c1-21(2,3)12-7-13-16(15-10(12)6-11(19(28)29)18(27)25-15)24-17-14(31-20(22)23)5-9(30-4)8-26(13)17/h5-6,8,12,20H,7H2,1-4H3,(H,25,27)(H,28,29)/t12-/m1/s1
InChIKey
MSLFMAVVJSAXSP-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of (8S)-8-tert-butyl-15-(difluoromethoxy)-13-methoxy-4-oxo-3,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),5,12,14,16-hexaene-5-carboxylic acid
CAS: 2848560-66-5
CID: 165402387
Formula: C21H21F2N3O5
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass433.14492710
Monoisotopic Mass433.14492710
Topological Polar Surface Area102 Ų
Heavy Atom Count31
Formal Charge0
Complexity837
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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