Details of the Drug

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
• #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
  ChEBI ID: CHEMBL86755
  TTD ID: D00ATA
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
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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 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

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.