PF-00835231 (CHEBI:172918)

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

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

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).

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