Products for Research Use Only
RegisterLogin

SARS-CoV-2-IN-56

CAT: 0804-HY-155121Size: 1 EachDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-155121Size:1 Each
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
SARS-CoV-2-IN-56 (Compound 63) is a SARS-CoV-2 inhibitor. SARS-CoV-2-IN-56 has antiviral activity. SARS-CoV-2-IN-56 inhibits SARS-CoV-2 in Vero E6 cells, with an IC50 of 0.7 μM[1].
CAS Number
3033198-21-6
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/sars-cov-2-in-56.html
Solubility
10 mM in DMSO
Smiles
NCCOCCOCCC(NCC(NC(CCC(NC(CC1=C(SC2=CC=C([N+]([O-])=O)C=C2)NC3=C1C=CC=C3)C(O)=O)=O)(CCC(NC(C(O)=O)CC4=C(SC5=CC=C([N+]([O-])=O)C=C5)NC6=C4C=CC=C6)=O)CCC(NC(CC7=C(SC8=CC=C([N+]([O-])=O)C=C8)NC9=C7C=CC=C9)C(O)=O)=O)=O)=O
Molecular Formula
C70H72N12O19S3
Molecular Weight
1481.58
References & Citations
[1]Gargantilla M, et al. C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein. J Med Chem. 2023 Aug 10;66 (15) :10432-10457.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SARS-CoV-2-IN-56
CAS Number3033198-21-6
PubChem CID168510327
IUPAC Name2-[[4-[[2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]acetyl]amino]-7-[[1-carboxy-2-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoic acid
Molecular FormulaC70H72N12O19S3
Molecular Weight1481.6
XLogP5.8
Topological Polar Surface Area563
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count38
Heavy Atom Count104
Formal Charge0
Complexity2630
SMILES
C1=CC=C2C(=C1)C(=C(N2)SC3=CC=C(C=C3)[N+](=O)[O-])CC(C(=O)O)NC(=O)CCC(CCC(=O)NC(CC4=C(NC5=CC=CC=C54)SC6=CC=C(C=C6)[N+](=O)[O-])C(=O)O)(CCC(=O)NC(CC7=C(NC8=CC=CC=C87)SC9=CC=C(C=C9)[N+](=O)[O-])C(=O)O)NC(=O)CNC(=O)CCOCCOCCN
InChI
InChI=1S/C70H72N12O19S3/c71-32-34-101-36-35-100-33-28-59(83)72-40-63(87)79-70(29-25-60(84)73-56(67(88)89)37-50-47-7-1-4-10-53(47)76-64(50)102-44-19-13-41(14-20-44)80(94)95,30-26-61(85)74-57(68(90)91)38-51-48-8-2-5-11-54(48)77-65(51)103-45-21-15-42(16-22-45)81(96)97)31-27-62(86)75-58(69(92)93)39-52-49-9-3-6-12-55(49)78-66(52)104-46-23-17-43(18-24-46)82(98)99/h1-24,56-58,76-78H,25-40,71H2,(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,79,87)(H,88,89)(H,90,91)(H,92,93)
InChIKey
PMKJRZDAHUFYCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-56
CAS: 3033198-21-6
CID: 168510327
Formula: C70H72N12O19S3
MW: 1481.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1481.6
XLogP35.8
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count38
Exact Mass1480.41988163
Monoisotopic Mass1480.41988163
Topological Polar Surface Area563 Ų
Heavy Atom Count104
Formal Charge0
Complexity2630
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-135856-01SARS-CoV-IN-2
HY-156337SARS-CoV-2-IN-63
HY-143417SARS-CoV-2-IN-16
HY-162777SARS-CoV-2-IN-93
HY-162414SARS-CoV-2-IN-84
HY-148387SARS-CoV-2-IN-35
HY-168107SARS-CoV-2-IN-98
HY-162604SARS-CoV-2-IN-90
HY-155308SARS-CoV-2-IN-61
HY-169419SARS-CoV-2-IN-108

Alternative Products

CatalogName
T79329-01SARS-CoV-2-IN-56
CRB1001757-01SARS-CoV-2 Nucleoprotein 1 (56-70)
GTR18678023-01SARS-CoV/SARS-CoV-2 Spike Antibody
BA1949-5SARS-CoV-IN-2
553226SARS-CoV-2
Oneq-S827-150RSARS CoV-2
CRB1001757-01SARS-CoV-2 Nucleoprotein 1 (56-70) - (Antimicrobial Peptides - AMP)
C21524-50uLSARS-CoV/SARS-CoV-2 Nucleocapsid Antibody [E8H21]
GTR18595045-01SARS CoV/SARS CoV 2 Spike Human mAb

Popular Products