Details of the Drug

General Information of Drug (ID: DMX4U9L)

Drug Name
(E)-3-(4-hydroxybenzylidene)indolin-2-one
Synonyms
CHEMBL103307; (E)-3-(4-hydroxybenzylidene)indolin-2-one; 3-(4-Hydroxybenzylidenyl)indolin-2-one; SCHEMBL16442341; BDBM50131995; ZINC12568108; AKOS001309473; 3-(4-hydroxybenzylidene)indolin-2-one; NCGC00343741-01; ACM293302144; AB00756566-01
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 237.25
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H11NO2
IUPAC Name
(3E)-3-[(4-hydroxyphenyl)methylidene]-1H-indol-2-one
Canonical SMILES
C1=CC=C2C(=C1)/C(=C\\C3=CC=C(C=C3)O)/C(=O)N2
InChI
InChI=1S/C15H11NO2/c17-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)16-15(13)18/h1-9,17H,(H,16,18)/b13-9+
InChIKey
PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Cross-matching ID
PubChem CID
10561847
TTD ID
D0Y1UL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Ret (RET) TT4DXQT RET_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Ret (RET) DTT RET 9.18E-01 -0.36 -0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1482-96.