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

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zavegepant

	Properties	Image
MNX_ID	MNXM1130195
reference	chebi:229643
formula	C₃₆H₄₆N₈O₃
global charge	0
mol weight	638.817
InChIKey	JJVAPHYEOZSKJZ-JGCGQSQUSA-N
InChI	InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1
SMILES	CC1=CC(C[C@@H](NC(=O)N2CCC(C3=CC4=C(C=CC=C4)NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)=CC2=C1NN=C2

MNX internals

InChI (mnx)	InChI=1/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1
SMILES (mnx)	[CH3:1][C:24]1=[CH:19][C:25]([CH2:21][C@H:32]([C:35]([N:43]2[CH2:17][CH2:15][N:42]([CH:29]3[CH2:9][CH2:11][N:41]([CH3:2])[CH2:12][CH2:10]3)[CH2:16][CH2:18]2)=[O:46])[N:39]=[C:36]([N:44]2[CH2:13][CH2:7][CH:26]([C:30]3=[CH:22][C:27]4=[CH:5][CH:3]=[CH:4][CH:6]=[C:31]4[N:38]=[C:34]3[OH:45])[CH2:8][CH2:14]2)[OH:47])=[CH:20][C:28]2=[CH:23][NH:37][N:40]=[C:33]12

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
CHEBI:229643 chebi:229643 JJVAPHYEOZSKJZ-JGCGQSQUSA-N	zavegepant (R)-N-(3-(7-methyl-1H-indazol-5-yl)-1-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidine-1-carboxamide BHV 3500 BHV-3500 BHV3500 BMS 742413 BMS-742413 BMS-742413-01 N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl}-4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidine-1-carboxamide zavegepantum
kegg.drug:D11898 keggD:D11898 JJVAPHYEOZSKJZ-JGCGQSQUSA-N	Zavegepant (USAN)
CHEBI:229645 chebi:229645 JJVAPHYEOZSKJZ-JGCGQSQUSA-O	zavegepant(1+) 1-methyl-4-{4-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-({[4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl]carbonyl}amino)propanoyl]piperazin-1-yl}piperidinium zavegepant cation
keggD:M_D11898	secondary/obsolete/fantasy identifier