Details of the Drug

General Information of Drug (ID: DMB74WP)

Drug Name
Methyl 2-(Diallylamino)-1H-indole-3-carboxylate
Synonyms CHEMBL483269; BDBM31111; 2-substituted indole-3-carboxylate, 27h
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) 270.33
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H18N2O2
IUPAC Name
methyl 2-[bis(prop-2-enyl)amino]-1H-indole-3-carboxylate
Canonical SMILES
COC(=O)C1=C(NC2=CC=CC=C21)N(CC=C)CC=C
InChI
InChI=1S/C16H18N2O2/c1-4-10-18(11-5-2)15-14(16(19)20-3)12-8-6-7-9-13(12)17-15/h4-9,17H,1-2,10-11H2,3H3
InChIKey
VOAOXYYRHVDNNJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44158013
TTD ID
D0SS4S

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 Structural optimization and biological evaluation of 2-substituted 5-hydroxyindole-3-carboxylates as potent inhibitors of human 5-lipoxygenase. J Med Chem. 2009 Jun 11;52(11):3474-83.