Neratinib MaleateProduct ingredient for Neratinib

Name
Neratinib Maleate
Drug Entry
Neratinib

Neratinib was approved in July 2017 for use as an extended adjuvant therapy in Human Epidermal Growth Factor Receptor 2 (HER2) positive breast cancer. Approval was granted to Puma Biotechnology Inc. for the tradename Nerlynx. Neratinib is currently under investigation for use in many other forms of cancer.

Accession Number
DBSALT002087
Structure
Thumb
Synonyms
Not Available
UNII
9RM7XY23ZS
CAS Number
915942-22-2
Weight
Average: 673.12
Monoisotopic: 672.2099251
Chemical Formula
C34H33ClN6O7
InChI Key
VXZCUHNJXSIJIM-MEBGWEOYSA-N
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-
IUPAC Name
(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide; (2Z)-but-2-enedioic acid
SMILES
OC(=O)\C=C/C(O)=O.CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C(C=NC2=C1)C#N
External Links
ChemSpider
34988730
ChEMBL
CHEMBL3989921
Predicted Properties
PropertyValueSource
Water Solubility0.00674 mg/mLALOGPS
logP4.72ALOGPS
logP4.47ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)8.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.4 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity157.29 m3·mol-1ChemAxon
Polarizability58.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon