Details of the Drug

General Information of Drug (ID: DMD6U4F)

Drug Name
ISAINDIGOTONE
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) 350.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H18N2O4
IUPAC Name
(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
Canonical SMILES
COC1=CC(=CC(=C1O)OC)/C=C/2\\CCN3C2=NC4=CC=CC=C4C3=O
InChI
InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+
InChIKey
UBCUTNIGHUVICE-UKTHLTGXSA-N
Cross-matching ID
PubChem CID
135433966
TTD ID
D01GSW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_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
LOX-5 messenger RNA (ALOX5 mRNA) DTT ALOX5 9.43E-03 0.14 0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of leukocyte functions by the alkaloid isaindigotone from Isatis indigotica and some new synthetic derivatives. J Nat Prod. 2001 Oct;64(10):1297-300.