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AB-452

CAT: 0931-T85538-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T85538-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2226178-35-2
Target
HBV
Related Pathways
Microbiology/Virology
Bioactivity
AB-452, a dihydroquinolizinone (DHQ) analogue, is a potent and orally active HBV RNA destabilizer that inhibits PAPD5/7 proteins in vitro and demonstrates good in vivo efficacy in a chronic HBV mouse model [1].
Smiles
[C@@H](C)(C)[C@H]1N2C(C=3C(C1)=CC(OCCCOC)=C(OC)N3)=CC(=O)C(C(O)=O)=C2
Molecular Formula
C21H26N2O6
Molecular Weight
402.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 139462206
CAS Number2226178-35-2
PubChem CID139462206
IUPAC Name(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
Molecular FormulaC21H26N2O6
Molecular Weight402.4
XLogP3.1
Topological Polar Surface Area98.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity689
SMILES
CC(C)[C@@H]1CC2=CC(=C(N=C2C3=CC(=O)C(=CN13)C(=O)O)OC)OCCCOC
InChI
InChI=1S/C21H26N2O6/c1-12(2)15-8-13-9-18(29-7-5-6-27-3)20(28-4)22-19(13)16-10-17(24)14(21(25)26)11-23(15)16/h9-12,15H,5-8H2,1-4H3,(H,25,26)/t15-/m0/s1
InChIKey
UZKFYFNINMJEGT-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of CID 139462206
CAS: 2226178-35-2
CID: 139462206
Formula: C21H26N2O6
MW: 402.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass402.17908655
Monoisotopic Mass402.17908655
Topological Polar Surface Area98.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity689
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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