MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Temsavir

	Properties	Image
MNX_ID	MNXM161446
reference	keggC:C21558
formula	C₂₄H₂₃N₇O₄
global charge	0
mol weight	473.493
InChIKey	QRPZBKAMSFHVRW-UHFFFAOYSA-N
InChI	InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
SMILES	COC1=C2C(C(=O)C(=O)N3CCN(C(=O)C4=CC=CC=C4)CC3)=CNC2=C(N2C=NC(C)=N2)N=C1

MNX internals

InChI (mnx)	InChI=1/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
SMILES (mnx)	[CH3:1][C:15]1=[N:28][N:31]([C:22]2=[N:26][CH:13]=[C:18]([O:35][CH3:2])[C:19]3=[C:20]2[NH:25][CH:12]=[C:17]3[C:21]([C:24]([N:30]2[CH2:10][CH2:8][N:29]([C:23]([C:16]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)=[O:33])[CH2:9][CH2:11]2)=[O:34])=[O:32])[CH:14]=[N:27]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
kegg.compound:C21558 keggC:C21558 QRPZBKAMSFHVRW-UHFFFAOYSA-N	Temsavir BMS-626529
kegg.drug:D10734 keggD:D10734 QRPZBKAMSFHVRW-UHFFFAOYSA-N	Temsavir (USAN/INN) ABBR TMR
hmdb:HMDB0249319 QRPZBKAMSFHVRW-UHFFFAOYSA-N	Temsavir 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
keggC:M_C21558 keggD:M_D10734	secondary/obsolete/fantasy identifier