Details of the Drug

General Information of Drug (ID: DMK5CJO)

Drug Name
4-(1H-Indol-3-ylmethyl)-phenylamine
Synonyms
Benzenamine, 4-(1H-indol-3-ylmethyl)-; CHEMBL364248; 134627-70-6; 4-(1H-indol-3-ylmethyl)aniline; ACMC-20mvfl; 4-(1H-Indol-3-ylmethyl)-phenylamine; AC1N7FQI; SCHEMBL4224120; CTK0F4358; DTXSID30401708; 4-[(1H-Indol-3-yl)methyl]aniline; BDBM50164747
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) 3.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H14N2
IUPAC Name
4-(1H-indol-3-ylmethyl)aniline
Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC3=CC=C(C=C3)N
InChI
InChI=1S/C15H14N2/c16-13-7-5-11(6-8-13)9-12-10-17-15-4-2-1-3-14(12)15/h1-8,10,17H,9,16H2
InChIKey
KDXYOBVEKNURNB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4301799
ChEBI ID
CHEMBL364248
CAS Number
134627-70-6
TTD ID
D09VSK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 6 receptor (HTR6) TTJS8PY 5HT6R_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
5-HT 6 receptor (HTR6) DTT HTR6 1.23E-05 -0.12 -0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Binding of isotryptamines and indenes at h5-HT6 serotonin receptors. Bioorg Med Chem Lett. 2005 Apr 15;15(8):1987-91.