Neratinib (HKI-272; PB272; Nerlynx)

Description: Neratinib (formerly known as HKI-272 or PB-272; trade name: Nerlynx) is a highly potent, selective, and orally available HER2 and EGFR inhibitor with potential antitumor activity. It inhibits HER2 and EGFR with IC50s of 59 nM and 92 nM in cell-free assays. It was approved by FDA in 2017 to treat breast cancer. Neratinib weakly inhibits KDR and Src, and it shows no significant inhibition to Akt, CDK1/2/4, IKK-2, MK-2, PDK1, c-Raf and c-Met.

References: Cancer Res. 2004 Jun 1; 64(11):3958-65.

Related CAS: 915942-22-2 (maleate); 698387-09-6 (free base)

Chemical Name: (2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

InChi Key: JWNPDZNEKVCWMY-VQHVLOKHSA-N

InChi Code: InChI=1S/C30H29ClN6O3/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/h5-12, 14-16, 18H, 4, 13, 19H2, 1-3H3, (H, 34, 35)(H, 36, 38)/b9-7+

SMILES Code: O=C(NC1=C(OCC)C=C2N=CC(C#N)=C(NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3)C2=C1)/C=C/CN(C)C