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Lufotrelvir (PF-07304814)

CAT: 1568-C14504-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C14504-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2468015-78-1
Target
COVID-19
Applications
Microbiology
Smiles
COC1=CC=CC2=C1C=C ([NH]2) C (=O) NC (CC (C) C) C (=O) NC (CC3CCNC3=O) C (=O) CO[P] (O) (O) =O
Molecular Formula
C24H33N4O9P
Additionnal Information
PF-07304814 is a phosphate prodrug of PF-00835231 that binds and inhibits SARS-CoV-2 3CLpro activity with a Ki of 174 nM.
Storage Conditions
3 years -20°C powder

Chemical Information

Lufotrelvir

PF-07304814 is an indolecarboxamide resulting from the formal condensation of the carboxy group of 4-methoxy-1H-indole-2-carboxylic acid with the primary amino group of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(phosphonooxy)butan-2-yl]-L-leucinamide. It is the phosphate prodrug of PF-00835231, an anticoronaviral agent. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent and a prodrug. It is a secondary carboxamide, a L-leucine derivative, an aromatic ether, an indolecarboxamide, a member of pyrrolidin-2-ones and a phosphate monoester. It is functionally related to a PF-00835231.

CAS Number2468015-78-1
PubChem CID154699467
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] dihydrogen phosphate
Molecular FormulaC24H33N4O9P
Molecular Weight552.5
XLogP0.5
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity927
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
InChI
InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
InChIKey
FQKALOFOWPDTED-WBAXXEDZSA-N
Chemical Structure
2D Structure
2D structure of Lufotrelvir
CAS: 2468015-78-1
CID: 154699467
Formula: C24H33N4O9P
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP30.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass552.19851564
Monoisotopic Mass552.19851564
Topological Polar Surface Area196 Ų
Heavy Atom Count38
Formal Charge0
Complexity927
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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