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
- 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
- Wikipedia
- Neratinib
- Predicted Properties
Property Value Source Water Solubility 0.00674 mg/mL ALOGPS logP 4.72 ALOGPS logP 4.47 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) 8.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 112.4 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 157.29 m3·mol-1 Chemaxon Polarizability 58.21 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon