Details of the Drug

General Information of Drug (ID: DMEDU7B)

• Drug Name: NERATINIB MALEATE
• Synonyms: Neratinib maleate; UNII-9RM7XY23ZS; 9RM7XY23ZS; Neratinib maleate [MI]; hki-272 maleate; Nerlynx (TN); SCHEMBL2180998; MolPort-044-561-003; AKOS030524209; DS-19892

Indication

Disease Entry	ICD 11	Status	REF
HER2/NEU overexpressing breast cancer	2C60-2C65	Approved	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 673.1
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 13
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C34H33ClN6O7
  IUPAC Name: (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
  Canonical SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C.C(=C\\C(=O)O)\\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-
  InChIKey: VXZCUHNJXSIJIM-MEBGWEOYSA-N
• Cross-matching ID:
  PubChem CID: 67307512
  CAS Number: 915942-22-2
  TTD ID: D0U1ZV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Antagonist	[1]
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: HER2/NEU overexpressing breast cancer
• ICD Disease Classification: 2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

References

• [1] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.