Details of the Drug

General Information of Drug (ID: DMTC129)

Drug Name
Indolinone derivative 1
Synonyms PMID25684022-Compound-US200607105563
Indication
Disease Entry ICD 11 Status REF
Metastatic cancer 2D50-2E2Z Patented [1]
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 282.3
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H14N4O2
IUPAC Name
[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]urea
Canonical SMILES
C/C(=C/1\\C2=C(C=CC(=C2)NC(=O)N)NC1=O)/C3=CC=CN3
InChI
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
InChIKey
DFURSNCTQGJRRX-JYRVWZFOSA-N
Cross-matching ID
PubChem CID
11161844
CAS Number
946843-63-6
TTD ID
D0ZE5U
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pyruvate dehydrogenase kinase 1 (PDHK1) TTCZOF2 PDK1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 PDK1 disruptors and modulators: a patent review.Expert Opin Ther Pat. 2015 May;25(5):513-37.