Details of the Drug

General Information of Drug (ID: DMA3YWU)

Drug Name
N-Benzyl-1H-indole-2-carboxamide
Synonyms
N-Benzyl-1H-indole-2-carboxamide; CHEMBL464799; AC1OYZAF; SCHEMBL2735969; MolPort-002-497-469; HMS1751G10; ZINC6649233; STL100558; BDBM50273489; AKOS005715761; MCULE-5762597832; NCGC00300187-01; AB01108905-02; Z27748935
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) 250.29
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H14N2O
IUPAC Name
N-benzyl-1H-indole-2-carboxamide
Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3N2
InChI
InChI=1S/C16H14N2O/c19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15/h1-10,18H,11H2,(H,17,19)
InChIKey
AYMFXIQFBKQBGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8023988
TTD ID
D0Z5YO

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 Synthesis, structure-activity relationships and molecular modeling studies of new indole inhibitors of monoamine oxidases A and B. Bioorg Med Chem. 2008 Nov 15;16(22):9729-40.