General Information of Drug (ID: DM27WDP)

Drug Name
(Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one
Synonyms
oxindole i; CHEMBL86755; 3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydroindol-2-one; oxindole 1; AC1NZGXV; K00027; (Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one; Indolinone based inhibitor, 1; SCHEMBL1162655; SCHEMBL13819612; BDBM17015; MolPort-023-197-743; SEZFNTZQMWJIAI-FLIBITNWSA-N; ZINC3874586; HSCI1_000049; NCGC00343760-01; BRD-K51816706-001-01-7; (3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one; 3-[(1H-Pyrrole-2-yl)methylene]-1H-indole-2(3H)-one; Z-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-indol-2-one; Oxindole I
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) 210.23
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C13H10N2O
IUPAC Name
(3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Canonical SMILES
C1=CC=C2C(=C1)/C(=C/C3=CC=CN3)/C(=O)N2
InChI
InChI=1S/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)/b11-8-
InChIKey
SEZFNTZQMWJIAI-FLIBITNWSA-N
Cross-matching ID
PubChem CID
5908088
TTD ID
D00ATA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PDK-1 messenger RNA (PDK-1 mRNA) TTYMGWX PDPK1_HUMAN Inhibitor [1]
Proto-oncogene c-Ret (RET) TT4DXQT RET_HUMAN Inhibitor [2]
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_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 Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: design, synthesis and biological activity. Bioorg Med Chem Lett. 2007 Jul 15;17(14):3814-8.
2 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.