Details of the Drug

General Information of Drug (ID: DMIP5K7)

Drug Name
N,N-Dimethyl-3,3-diphenylpropan-1-amine
Synonyms
3,3-Diphenyl-N-dimethylpropylamine; 4646-55-3; Oprea1_032403; N,N-Dimethyl-3,3-diphenylpropan-1-amine; AC1Q3WP9; AC1L45WF; diphenylalkylamine (DPA), 5c; SCHEMBL1802493; 3,3-Diphenylpropyldimethylamine; CHEMBL610739; CTK1C5217; BDBM35934; DTXSID90196845; (3,3-diphenylpropyl)dimethylamine; ZINC1679452; 3,3-diphenyl-N,N-dimethylpropylamine; AKOS016035475; Benzenepropanamine, N,N-dimethyl-gamma-phenyl-
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) 239.35
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H21N
IUPAC Name
N,N-dimethyl-3,3-diphenylpropan-1-amine
Canonical SMILES
CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C17H21N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKey
YHDCGYWZEFIUHE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
151221
ChEBI ID
CHEMBL610739
CAS Number
4646-55-3
TTD ID
D02SDX
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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]
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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
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.