Details of the Drug

General Information of Drug (ID: DMXD592)

Drug Name
N-(1H-Indol-2-ylmethyl)-N-phenylamine
Synonyms CHEMBL447043; N-(1H-Indol-2-ylmethyl)-N-phenylamine; (phenylamino)methylindole; SCHEMBL10549005; MolPort-013-783-264; BDBM50273565; ZINC40829296
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) 222.28
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
C15H14N2
IUPAC Name
N-(1H-indol-2-ylmethyl)aniline
Canonical SMILES
C1=CC=C(C=C1)NCC2=CC3=CC=CC=C3N2
InChI
InChI=1S/C15H14N2/c1-2-7-13(8-3-1)16-11-14-10-12-6-4-5-9-15(12)17-14/h1-10,16-17H,11H2
InChIKey
SSQTZURIXXHEKY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
20037787
ChEBI ID
CHEMBL447043
TTD ID
D01PES
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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]
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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
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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.