NERATINIB MALEATE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII 9RM7XY23ZS

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

Pharmacology

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

Target Conservation

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
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