General Information of Drug (ID: DM7V025)

Drug Name
N-Phenyl-1H-indole-2-carboxamide
Synonyms
N-Phenyl-1H-indole-2-carboxamide; Indole, derivative of; 1H-Indole-2-carboxamide, N-phenyl-; CHEMBL454487; 17954-05-1; Indole-2-carboxanilide; AC1LBUC7; MLS000701794; SCHEMBL7208136; CTK0E3276; DTXSID20343340; MolPort-001-788-903; ARBMSJKZZZWLOE-UHFFFAOYSA-N; HMS2544M17; ZINC384465; BDBM50273485; N-Phenyl-1H-indole-2-carboxamide #; AKOS008463534; MCULE-4430477478; SMR000229823; AB00566179-06; AP-122/41076197
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) 236.27
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H12N2O
IUPAC Name
N-phenyl-1H-indole-2-carboxamide
Canonical SMILES
C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3N2
InChI
InChI=1S/C15H12N2O/c18-15(16-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)17-14/h1-10,17H,(H,16,18)
InChIKey
ARBMSJKZZZWLOE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
589138
CAS Number
17954-05-1
TTD ID
D0K9UN

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.