Details of the Drug

General Information of Drug (ID: DMLIQUA)

Drug Name
(E)-5-(3-Chlorostyryl)isatin
Synonyms CHEMBL447307; (E)-5-(3-Chlorostyryl)isatin
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) 283.71
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H10ClNO2
IUPAC Name
5-[(E)-2-(3-chlorophenyl)ethenyl]-1H-indole-2,3-dione
Canonical SMILES
C1=CC(=CC(=C1)Cl)/C=C/C2=CC3=C(C=C2)NC(=O)C3=O
InChI
InChI=1S/C16H10ClNO2/c17-12-3-1-2-10(8-12)4-5-11-6-7-14-13(9-11)15(19)16(20)18-14/h1-9H,(H,18,19,20)/b5-4+
InChIKey
ZKYUNESJTCRBIF-SNAWJCMRSA-N
Cross-matching ID
PubChem CID
44575103
TTD ID
D06AJP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of monoamine oxidase by (E)-styrylisatin analogues. Bioorg Med Chem Lett. 2009 May 1;19(9):2509-13.