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XR8-89

CAT: 0013-GTR19185209-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185209-01Size:25 mg
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Description
XR8-89 is a potent small molecule inhibitor of the SARS-CoV-2 papain-like protease (PLpro) with an IC50 of 0.1 μM. It disrupts viral replication by inducing conformational changes in PLpro, making it a valuable tool for antiviral research in both in vitro and in vivo studies of coronavirus infection.
CAS Number
2817811-16-6
Field of Research
Infectious Disease & Virology
Smiles
C (N[C@H]1CC[C@@H] (O) C1) C=2SC (=CC2) C3=CC ([C@H] (NC (=O) C4=CC (NC5CNC5) =CC=C4C) C) =CC=C3
Molecular Formula
C29H36N4O2S
Molecular Weight
504.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 155801617
CAS Number2817811-16-6
PubChem CID155801617
IUPAC Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
Molecular FormulaC29H36N4O2S
Molecular Weight504.7
XLogP3.9
Topological Polar Surface Area114
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity721
SMILES
CC1=C(C=C(C=C1)NC2CNC2)C(=O)N[C@H](C)C3=CC=CC(=C3)C4=CC=C(S4)CN[C@H]5CC[C@H](C5)O
InChI
InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22+,25-/m1/s1
InChIKey
IGVYCVBUHQMNRZ-RZTXVSJASA-N
Chemical Structure
2D Structure
2D structure of CID 155801617
CAS: 2817811-16-6
CID: 155801617
Formula: C29H36N4O2S
MW: 504.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.7
XLogP33.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass504.25589758
Monoisotopic Mass504.25589758
Topological Polar Surface Area114 Ų
Heavy Atom Count36
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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