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SARS-CoV-2 Mpro-IN-31

CAT: 0013-GTR19239839-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239839-01Size:50 mg
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Description
SARS-CoV-2 Mpro-IN-31 (Compound 18) is a potent, low-nanomolar inhibitor of the SARS-CoV-2 main protease (Mpro, IC50=11 nM) and the host cysteine proteases cathepsin B (24 nM) and cathepsin L (1.8 nM) . This dual activity makes it a valuable chemical probe for studying viral replication and host cell entry mechanisms in both in vitro and cellular assays.
CAS Number
870153-73-4
Field of Research
Infectious Disease & Virology
Smiles
O (C) C1=C2C (NC (C (N[C@H] (C (N[C@@H] (C[C@H]3C (=O) NCC3) C (COC (=O) C4=C (Cl) C=CC=C4Cl) =O) =O) CC (C) C) =O) =C2) =CC=C1
Molecular Formula
C31H34Cl2N4O7
Molecular Weight
645.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dichlorobenzoate
CAS Number870153-73-4
PubChem CID154702371
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dichlorobenzoate
Molecular FormulaC31H34Cl2N4O7
Molecular Weight645.5
XLogP5.1
Topological Polar Surface Area156
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count44
Formal Charge0
Complexity1050
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)C3=CC4=C(N3)C=CC=C4OC
InChI
InChI=1S/C31H34Cl2N4O7/c1-16(2)12-23(37-30(41)24-14-18-21(35-24)8-5-9-26(18)43-3)29(40)36-22(13-17-10-11-34-28(17)39)25(38)15-44-31(42)27-19(32)6-4-7-20(27)33/h4-9,14,16-17,22-23,35H,10-13,15H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t17-,22-,23-/m0/s1
InChIKey
MIZNJBIKRFSPSN-RTFZILSDSA-N
Chemical Structure
2D Structure
2D structure of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dichlorobenzoate
CAS: 870153-73-4
CID: 154702371
Formula: C31H34Cl2N4O7
MW: 645.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.5
XLogP35.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass644.1804548
Monoisotopic Mass644.1804548
Topological Polar Surface Area156 Ų
Heavy Atom Count44
Formal Charge0
Complexity1050
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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