Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155059
Common Name:	Larotrectinib
Systematic Name:	(3S)-N-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-3-hydroxypyrrolidine-1-carboxamide
Synonyms:	Larotrectinib [PubChem Synonyms]
Exact Mass:	428.1772 (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:	C21H22F2N6O2
InChIKey:	NYNZQNWKBKUAII-KBXCAEBGSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrrolidines
ClassyFire subclass:	Phenylpyrrolidines
SMILES:	C1C[C@H](c2cc(ccc2F)F)N(C1)c1ccn2c(c(cn2)NC(=O)N2CC[C@@H](C2)O)n1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46188928
HMDB ID:	HMDB0304896
Drugbank ID:	DB14723
CHEMBL ID:	CHEMBL3889654

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.