80I

[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate

Created:	2021-11-09
Last modified:	2022-08-24

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11 entries where 80I is found as a standalone ligand2 entries where 80I is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	3
Bond Count	73
Aromatic Bond Count	10

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Chemical Component Summary
Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butyl] dihydrogen phosphate
Formula	C₂₄ H₃₃ N₄ O₉ P
Molecular Weight	552.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)c2cc3c([nH]2)cccc3OC
Canonical SMILES	CACTVS	3.385	COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)c2cc3c([nH]2)cccc3OC
InChI	InChI	1.03	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	InChI	1.03	FQKALOFOWPDTED-WBAXXEDZSA-N

Drug Info: DrugBank

DrugBank ID	DB16514
Name	PF-07304814
Groups	investigational
Description	PF-07304814 is a small molecule prodrug that targets the 3CL<sup>pro</sup> protease (M<sup>pro)</sup>, which is used by viruses like SARS-CoV-2 to assemble and multiply[L31718]. Once administered through intravenous infusion, the compound is cleaved into PF-00835231 to exert its anti-viral effects[L31718]. PF-07304814, developed by Pfizer, was first identified during the SARS outbreak in 2002-2003; it was subsequently shelved as the outbreak was controlled[L31728]. Now, it is being tested regarding the novel SARS-CoV-2 virus, including studies in conjunction with [Remdesivir] to treat COVID-19 infection; in vitro data showed synergistic effects on articles published on preprint servers[L31733, L31125]. Phase 1b studies are also exploring the safety and tolerability of PF-07304814 in COVID-19 patients who are hospitalized (NCT04535167).
Synonyms	PF-07304814
Categories	Amino Acids Amino Acids, Branched-Chain Amino Acids, Essential Amino Acids, Peptides, and Proteins Experimental Unapproved Treatments for COVID-19 Heterocyclic Compounds, Fused-Ring Pyrrolidines

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Replicase polyprotein 1ab	MESLVPGFNEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGT...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682