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]
Structure
3D MOL 2D MOL
#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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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