NERATINIB MALEATE

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Search structure


Trade Names	NERLYNX
Synonyms	Neratinib maleate Nerlynx
Status
Molecule Category	Mixture
UNII	9RM7XY23ZS


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	VXZCUHNJXSIJIM-MEBGWEOYSA-N
Smiles	CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C30H29ClN6O3.C4H4O4/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22;5-3(6)1-2-4(7)8/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38);1-2H,(H,5,6)(H,7,8)/b9-7+;2-1-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C34H33ClN6O7
Molecular Weight	673.13
AlogP	5.93
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	112.4
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	FDA PubMed PubMed


Protein: Epidermal growth factor receptor erbB1 Description: Epidermal growth factor receptor Organism : Homo sapiens P00533 ENSG00000146648











Protein: Receptor protein-tyrosine kinase erbB-2 Description: Receptor tyrosine-protein kinase erbB-2 Organism : Homo sapiens P04626 ENSG00000141736











Protein: Receptor protein-tyrosine kinase erbB-4 Description: Receptor tyrosine-protein kinase erbB-4 Organism : Homo sapiens Q15303 ENSG00000178568

Cross References

Resources	Reference
ChEMBL	CHEMBL3989921
FDA SRS	9RM7XY23ZS
PubChem	67307512
SureChEMBL	SCHEMBL2180998

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).