PF-00835231 (CHEBI:172918)

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CHEBI:172918 - PF-00835231

ChEBI ID	CHEBI:172918
ChEBI Name	PF-00835231
Stars
Definition	A primary alcohol resulting from the cleavage of the phosphate group of the prodrug PF-07304814. It is an inhibitor of SARS-CoV-1 and -2 main protease (3CLpro) and exhibits potent in vitro antiviral activity.
Last Modified	24 May 2021
Submitter	R. Stephan
Downloads	Molfile

Formula	C24H32N4O6
Net Charge	0
Average Mass	472.542
Monoisotopic Mass	472.23218
SMILES	[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c(OC)cccc3n2)C(=O)CO)CCNC1=O
InChI	InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
InChIKey	QDIMHKWNHMVDJB-WBAXXEDZSA-N

Roles Classification

EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69).

anticoronaviral agent Any antiviral agent which inhibits the activity of coronaviruses.

ChEBI Ontology

Outgoing Relation(s)
	PF-00835231 (CHEBI:172918) has role anticoronaviral agent (CHEBI:149553)
	PF-00835231 (CHEBI:172918) has role drug metabolite (CHEBI:49103)
	PF-00835231 (CHEBI:172918) has role EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor (CHEBI:147285)
	PF-00835231 (CHEBI:172918) is a L-leucine derivative (CHEBI:25018)
	PF-00835231 (CHEBI:172918) is a aromatic ether (CHEBI:35618)
	PF-00835231 (CHEBI:172918) is a indolecarboxamide (CHEBI:46921)
	PF-00835231 (CHEBI:172918) is a primary alcohol (CHEBI:15734)
	PF-00835231 (CHEBI:172918) is a pyrrolidin-2-ones (CHEBI:74223)
	PF-00835231 (CHEBI:172918) is a secondary carboxamide (CHEBI:140325)
Incoming Relation(s)
Incoming Relation(s)	PF-07304814 (CHEBI:173073) has functional parent PF-00835231 (CHEBI:172918)

IUPAC Name
N-[(2S)-1-({(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

Citations