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NZ-804

CAT: 0013-GTR19241147-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241147-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NZ-804 is a potent, orally bioavailable inhibitor of the SARS-CoV-2 main protease (Mpro), demonstrating low nanomolar activity in vitro (IC50 8.9 nM; EC50 14 nM in HeLa-hACE2 cells) . It shows broad-spectrum anti-coronavirus efficacy and has proven effective in reducing viral replication in mouse and hamster infection models.
CAS Number
2858658-44-1
Field of Research
Infectious Disease & Virology
Smiles
O=C (C1=CN=CC=2C=CNC21) N3CCC (=C4C=5C=CC=CC5CS (=O) (=O) C=6C=CC=CC64) CC3
Molecular Formula
C27H23N3O3S
Molecular Weight
469.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[4-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
CAS Number2858658-44-1
PubChem CID172677405
IUPAC Name[4-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
Molecular FormulaC27H23N3O3S
Molecular Weight469.6
XLogP2.8
Topological Polar Surface Area91.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity916
SMILES
C1CN(CCC1=C2C3=CC=CC=C3CS(=O)(=O)C4=CC=CC=C42)C(=O)C5=C6C(=CN=C5)C=CN6
InChI
InChI=1S/C27H23N3O3S/c31-27(23-16-28-15-19-9-12-29-26(19)23)30-13-10-18(11-14-30)25-21-6-2-1-5-20(21)17-34(32,33)24-8-4-3-7-22(24)25/h1-9,12,15-16,29H,10-11,13-14,17H2
InChIKey
SQWIJPFDIKPQCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [4-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
CAS: 2858658-44-1
CID: 172677405
Formula: C27H23N3O3S
MW: 469.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.6
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass469.14601278
Monoisotopic Mass469.14601278
Topological Polar Surface Area91.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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