Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62789
Common Name:	BGJ-398
Systematic Name:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
Synonyms:	BGJ398; NVP-BGJ398 [PubChem Synonyms]
Exact Mass:	559.1865 (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:	C26H31Cl2N7O3
InChIKey:	QADPYRIHXKWUSV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazinanes [C0002389]
ClassyFire subclass:	Piperazines [C0000189]
ClassyFire direct parent:	Phenylpiperazines [C0001984]
SMILES:	CCN1CCN(CC1)c1ccc(cc1)Nc1cc(ncn1)N(C)C(=O)Nc1c(c(cc(c1Cl)OC)OC)Cl
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53235510
CHEBI ID:	63451
HMDB ID:	HMDB0247543
EPA CompTox DB:	DTXCID70158729

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	10
van der Waals Molecular volume:	483.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.09 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	6.78
Molar Refractivity:	155.52
Fraction sp3 Carbons:	0.35
sp3 Carbons:	9

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