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SARS-CoV-2 Mpro-IN-46

CAT: 0013-GTR19264145-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264145-01Size:50 mg
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Description
SARS-CoV-2 Mpro-IN-46 (Compound 12) is an inhibitor of the SARS-CoV-2 main protease, with an IC50 of approximately 25 μM. It exhibits potent antiviral activity and low cytotoxicity against SARS-CoV-2 (IC50: 7.4 μM) . SARS-CoV-2 Mpro-IN-46 is applicable in coronavirus COVID-19 research.
CAS Number
1800004-01-6
Field of Research
Infectious Disease & Virology
Smiles
ClC=1C=CC=2C (=NC=CC2NC=3C=CC (=C (C3) C=4C=CC=CC4) CN5CCCC5) C1
Molecular Formula
C26H24ClN3
Molecular Weight
413.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-chloro-N-[3-phenyl-4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CAS Number1800004-01-6
PubChem CID122181913
IUPAC Name7-chloro-N-[3-phenyl-4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
Molecular FormulaC26H24ClN3
Molecular Weight413.9
XLogP6.3
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity530
SMILES
C1CCN(C1)CC2=C(C=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H24ClN3/c27-21-9-11-23-25(12-13-28-26(23)16-21)29-22-10-8-20(18-30-14-4-5-15-30)24(17-22)19-6-2-1-3-7-19/h1-3,6-13,16-17H,4-5,14-15,18H2,(H,28,29)
InChIKey
IZLFEOUPCGOGBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-chloro-N-[3-phenyl-4-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CAS: 1800004-01-6
CID: 122181913
Formula: C26H24ClN3
MW: 413.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.9
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass413.1658755
Monoisotopic Mass413.1658755
Topological Polar Surface Area28.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity530
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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