General Information of Drug (ID: DMLV80B)

Drug Name
3-(1H-indol-1-yl)-N-methyl-3-phenylpropan-1-amine
Synonyms CHEMBL453838; SCHEMBL2074980; 3-(1H-indol-1-yl)-N-methyl-3-phenylpropan-1-amine; VDFAJYFMKVKZLC-UHFFFAOYSA-N; BDBM50245797
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) 264.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C18H20N2
IUPAC Name
3-indol-1-yl-N-methyl-3-phenylpropan-1-amine
Canonical SMILES
CNCCC(C1=CC=CC=C1)N2C=CC3=CC=CC=C32
InChI
InChI=1S/C18H20N2/c1-19-13-11-18(15-7-3-2-4-8-15)20-14-12-16-9-5-6-10-17(16)20/h2-10,12,14,18-19H,11,13H2,1H3
InChIKey
VDFAJYFMKVKZLC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44593439
TTD ID
D06PJD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and activity of novel 1- or 3-(3-amino-1-phenyl propyl)-1,3-dihydro-2H-benzimidazol-2-ones as selective norepinephrine reuptake inhibitors. Bioorg Med Chem Lett. 2008 Dec 1;18(23):6067-70.