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AG-7404

CAT: 0931-T26574Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T26574Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
343565-99-1
Target
Virus Protease, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
AG-7404 is a potent protease inhibitor with anti-poliovirus activity. AG-7404 was active against all virus with EC50 values ranging from 0.080 to 0.674 μM. AG-7404 was fully active against V-073-resistant variants with EC50 values ranging from 0.218 to 0.819 μM, compared to values ranging from 0.202 to 0.407 μM for the V-073-susceptible parental strains.
Smiles
[C@@H](C(N[C@@H](C[C@H]1C(=O)NCC1)/C=C/C(OCC)=O)=O)(CC#C)N2C(=O)C(NC(=O)C3=NOC(C)=C3)=CC=C2
Molecular Formula
C26H29N5O7
Molecular Weight
523.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ethyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Imocitrelvir is a small molecule drug. The usage of the INN stem '-trelvir' in the name indicates that Imocitrelvir is a antiviral 3CL protease inhibitor. Imocitrelvir has a monoisotopic molecular weight of 523.21 Da.

CAS Number343565-99-1
PubChem CID5280053
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Molecular FormulaC26H29N5O7
Molecular Weight523.5
XLogP0.9
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity1090
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/b10-9+/t17-,18+,21-/m0/s1
InChIKey
QCUZOJBYWQPLIN-BNMFZAHFSA-N
Chemical Structure
2D Structure
2D structure of ethyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CAS: 343565-99-1
CID: 5280053
Formula: C26H29N5O7
MW: 523.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.5
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass523.20669828
Monoisotopic Mass523.20669828
Topological Polar Surface Area160 Ų
Heavy Atom Count38
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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