Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	153346
Common Name:	Navitoclax
Systematic Name:	4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	973.2955 (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:	C47H55ClF3N5O6S3
InChIKey:	JLYAXFNOILIKPP-KXQOOQHDSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazinanes
ClassyFire subclass:	Piperazines
ClassyFire direct parent:	Phenylpiperazines
SMILES:	CC1(C)CCC(=C(C1)CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)S(=O)(=O)C(F)(F)F)N[C@H](CCN1CCOCC1)CSc1ccccc1)c1ccc(cc1)Cl
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	24978538
CHEBI ID:	94128
Drugbank ID:	DB12340
CHEMBL ID:	CHEMBL443684

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.