NERATINIB (BRD-K85606544)
Overview
- pert_id
- BRD-K85606544
- Name
- neratinib
- Synonyms
- HKI-272; S2150
- Collection
- BIOA
- Summary
- Neratinib (HKI-272) is a highly selective HER2 and EGFR inhibitor with IC50 of 59 nM and 92 nM, respectively.
- MOA
- EGFR inhibitor
- Target(s)
- EGFR, ERBB2, KDR
- Indication(s)
- Unknown
- Phase
- Phase 3
- Canonical SMILES
- CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
- InChI key
- InChIKey=JWNPDZNEKVCWMY-VQHVLOKHSA-N
- InChI string
- 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+
- Molecular formula
- C30H29ClN6O3
- Molecular weight
- 557.043
External links
- PubChem
- 9915743
- Wikipedia
- http://en.wikipedia.org/wiki/Neratinib
- SEP-L1000
- BRD-K85606544
Predicted MOAs
| MOA | Probability |
|---|---|
| EGFR inhibitor | 0.9847 |
| PLK inhibitor | 0.0030 |
| adrenergic receptor antagonist | 0.0012 |
| MEK inhibitor | 0.0010 |
| histamine receptor antagonist | 0.0010 |
| NFkB pathway inhibitor | 0.0007 |
| tubulin polymerization inhibitor | 0.0007 |
| calcium channel blocker | 0.0007 |
| protein synthesis inhibitor | 0.0007 |
| HSP inhibitor | 0.0006 |
Chemical structure
