Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155578
Common Name:	Fluzoparib
Systematic Name:	4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	472.1271 (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:	C22H16F4N6O2
InChIKey:	XJGXCBHXFWBOTN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Phthalazines
SMILES:	c1ccc2c(c1)c(Cc1ccc(c(c1)C(=O)N1CCn3c(C1)nc(C(F)(F)F)n3)F)n[nH]c2=O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	56649297
Drugbank ID:	DB15637
CHEMBL ID:	CHEMBL3930624

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.