Details of the Drug

General Information of Drug (ID: DMQ0TBX)

Drug Name
4,4-Diphenylbutan-1-amine
Synonyms
4,4-Diphenylbutylamine; 36765-74-9; EINECS 253-194-6; 4,4-Diphenylbutan-1-amine; diphenylbutylamine; AC1MI1YM; delta-Phenylbenzenebutanamine; Benzenebutanamine, d-phenyl-; SCHEMBL157808; diphenylalkylamine (DPA), 6a; CHEMBL593734; CTK4H7118; BDBM35935; DTXSID10190229; MAAQGZFMFXQVOG-UHFFFAOYSA-N; AKOS030583685
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) 225.33
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H19N
IUPAC Name
4,4-diphenylbutan-1-amine
Canonical SMILES
C1=CC=C(C=C1)C(CCCN)C2=CC=CC=C2
InChI
InChI=1S/C16H19N/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,17H2
InChIKey
MAAQGZFMFXQVOG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3015863
CAS Number
36765-74-9
TTD ID
D04SCQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
Histamine H1 receptor (H1R) TTTIBOJ HRH1_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
Histamine H1 receptor (H1R) DTT HRH1 6.74E-01 0.13 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, structure-affinity relationships, and modeling of AMDA analogs at 5-HT2A and H1 receptors: structural factors contributing to selectivity. Bioorg Med Chem. 2009 Sep 15;17(18):6496-504.