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GRL-190-21

CAT: 0804-HY-162229Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162229Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GRL-190-21 (compound 5e) is an inhibitor for SARS-Cov-2-Mpro with a Ki of 0.04 nM and exhibits antiviral activity in VeroE6 cells with EC50 of 0.26 μM. GRL-190-21 reduces the infectivity, replication, and cytopathic effect of SARS-CoV-2 without significant toxicity[1].
CAS Number
2755957-14-1
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/grl-190-21.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](C(C)(C)C)C(N1[C@H](C(N[C@@H](C[C@@]2([H])C(NCCC2)=O)C#N)=O)[C@]3([H])[C@](C3(C)C)([H])C1)=O)C(F)(F)F
Molecular Formula
C24H34F3N5O4
Molecular Weight
513.55
References & Citations
[1]Ghosh AK, et al., Exploration of P1 and P4 modifications of nirmatrelvir: Design, synthesis, biological evaluation, and X-ray structural studies of SARS-CoV-2 Mpro inhibitors. Eur J Med Chem. 2024 Feb 1;267:116132.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CAS Number2755957-14-1
PubChem CID166149071
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular FormulaC24H34F3N5O4
Molecular Weight513.6
XLogP2.5
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity980
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C#N)C
InChI
InChI=1S/C24H34F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h12-17H,6-9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKey
DGVNIEAIBBZBMO-KBCNZALWSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CAS: 2755957-14-1
CID: 166149071
Formula: C24H34F3N5O4
MW: 513.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.6
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass513.25628907
Monoisotopic Mass513.25628907
Topological Polar Surface Area131 Ų
Heavy Atom Count36
Formal Charge0
Complexity980
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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