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AB-506

CAT: 0931-T73500-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T73500-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2245020-50-0
Target
HBV, Others
Related Pathways
Microbiology/Virology, Others
Bioactivity
AB-506 is a compound that serves as an orally administered inhibitor specifically targeting the hepatitis B virus (HBV) core protein to obstruct HBV replication. It achieves this by binding to the HBV core protein, accelerating capsid assembly, and hindering the encapsidation of HBV pre-genomic RNA (pgRNA) . Consequently, AB-506 is utilized in the study of chronic hepatitis B (CHB) .
Smiles
C(NC1=CC(Cl)=C(F)C=C1)(=O)C2=C3C([C@@H](NC(OCC=4N=CN(C)N4)=O)CC3)=C(F)C=C2
Molecular Formula
C21H18ClF2N5O3
Molecular Weight
461.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
CAS Number2245020-50-0
PubChem CID142433688
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.8
XLogP3.1
Topological Polar Surface Area98.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity692
SMILES
CN1C=NC(=N1)COC(=O)N[C@H]2CCC3=C(C=CC(=C23)F)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)/t17-/m0/s1
InChIKey
DMJDVZSGLNPLSS-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
CAS: 2245020-50-0
CID: 142433688
Formula: C21H18ClF2N5O3
MW: 461.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.8
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass461.1066235
Monoisotopic Mass461.1066235
Topological Polar Surface Area98.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity692
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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