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HEC72702

CAT: 0931-T24135-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T24135-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1793063-59-8
Target
Others, HBV
Related Pathways
Microbiology/Virology, Others
Bioactivity
HEC72702 is a novel Hepatitis B virus capsid inhibitor, based on clinical candidate GLS4. HEC72702 was found to display no induction of the CYP1A2, CYP3A4, or CYP2B6 enzyme at the high concentration of 10 μM.
Smiles
C(OCC)(=O)C=1[C@@H](NC(=NC1CN2C[C@@H](CCC(O)=O)OCC2)C3=NC=CS3)C4=C(Br)C=C(F)C=C4
Molecular Formula
C24H26BrFN4O5S
Molecular Weight
581.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-((R)-4-(((R)-6-(2-Bromo-4-fluorophenyl)-5-(ethoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholin-2-yl)propanoic acid
CAS Number1793063-59-8
PubChem CID91933941
IUPAC Name3-[(2R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
Molecular FormulaC24H26BrFN4O5S
Molecular Weight581.5
XLogP0.2
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity877
SMILES
CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Br)C3=NC=CS3)CN4CCO[C@@H](C4)CCC(=O)O
InChI
InChI=1S/C24H26BrFN4O5S/c1-2-34-24(33)20-18(13-30-8-9-35-15(12-30)4-6-19(31)32)28-22(23-27-7-10-36-23)29-21(20)16-5-3-14(26)11-17(16)25/h3,5,7,10-11,15,21H,2,4,6,8-9,12-13H2,1H3,(H,28,29)(H,31,32)/t15-,21+/m1/s1
InChIKey
ILFIXUVIBJYIDE-VFNWGFHPSA-N
Chemical Structure
2D Structure
2D structure of 3-((R)-4-(((R)-6-(2-Bromo-4-fluorophenyl)-5-(ethoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)morpholin-2-yl)propanoic acid
CAS: 1793063-59-8
CID: 91933941
Formula: C24H26BrFN4O5S
MW: 581.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.5
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass580.07913
Monoisotopic Mass580.07913
Topological Polar Surface Area142 Ų
Heavy Atom Count36
Formal Charge0
Complexity877
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5773887HEC72702

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