Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65880
Common Name:	XL765
Systematic Name:	N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide
Synonyms:	XL 765; XL-765 [PubChem Synonyms]
Exact Mass:	599.1839 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C31H29N5O6S
InChIKey:	HJSSPYJVWLTYHG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Benzanilides [C0004713]
SMILES:	Cc1ccc(cc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1c(Nc2cc(cc(c2)OC)OC)nc2ccccc2n1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	49867926
CHEBI ID:	71958
HMDB ID:	HMDB0259934

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	5
Aromatic Rings:	5
Rotatable Bonds:	9
van der Waals Molecular volume:	515.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	140.77 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	8
logP:	6.84
Molar Refractivity:	165.35
Fraction sp3 Carbons:	0.13
sp3 Carbons:	4

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y