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SARS-CoV-2-IN-32

CAT: 0804-HY-151477Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-151477Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SARS-CoV-2-IN-32 (compound 3g) is a COVID-19 inhibitor. SARS-CoV-2-IN-32 shows anti-proliferative activity against cancer cells. SARS-CoV-2-IN-32 exhibits comparatively high binding affinity (-8.8 Kcal/mole) to COVID-19 main protease (Mpro) (PDB ID: 6LU7) . SARS-CoV-2-IN-32 can be used in studies of cancer and COVID-19[1].
CAS Number
96068-42-7
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/sars-cov-2-in-32.html
Solubility
10 mM in DMSO
Smiles
[O-][N+](C1=CC=C(C(C2=C(N(C3=CC=CC=C3)N=C2C)O)C4=C(N(C5=CC=CC=C5)N=C4C)O)C=C1)=O
Molecular Formula
C27H23N5O4
Molecular Weight
481.50
References & Citations
[1]Gupta A, et al. Visible Light-Promoted Green and Sustainable Approach for One-Pot Synthesis of 4, 4’- (Arylmethylene) bis (1H-pyrazol-5-ols), In Vitro Anticancer Activity, and Molecular Docking with Covid-19 Mpro. ACS Omega, 2022.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1H-Pyrazol-5-ol, 4,4'-[(4-nitrophenyl)methylene]bis[3-methyl-1-phenyl-
CAS Number96068-42-7
PubChem CID2251550
IUPAC Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-nitrophenyl)methyl]-2-phenyl-1H-pyrazol-3-one
Molecular FormulaC27H23N5O4
Molecular Weight481.5
XLogP5
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity890
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C3=CC=C(C=C3)[N+](=O)[O-])C4=C(NN(C4=O)C5=CC=CC=C5)C
InChI
InChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-9-5-3-6-10-20)25(19-13-15-22(16-14-19)32(35)36)24-18(2)29-31(27(24)34)21-11-7-4-8-12-21/h3-16,25,28-29H,1-2H3
InChIKey
KFOMNSILEPOUOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Pyrazol-5-ol, 4,4'-[(4-nitrophenyl)methylene]bis[3-methyl-1-phenyl-
CAS: 96068-42-7
CID: 2251550
Formula: C27H23N5O4
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass481.17500423
Monoisotopic Mass481.17500423
Topological Polar Surface Area111 Ų
Heavy Atom Count36
Formal Charge0
Complexity890
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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