Details of the Drug

General Information of Drug (ID: DM8IHQP)

Drug Name
N-methyl-3,3-diphenylpropan-1-amine
Synonyms
N-Methyl-3,3-diphenylpropylamine; 28075-29-8; N-methyl-3,3-diphenylpropan-1-amine; W-107076; EINECS 248-821-5; n-methyl-3,3-diphenylpropan-1-amin; Diphenylpropyl-methylamin; AC1L3PJ5; AC1Q1HZ6; diphenylalkylamine (DPA), 5b; CHEMBL593494; SCHEMBL3638413; Jsp005413; Methyl(3,3-diphenylpropyl)amine; BDBM35933; CTK4G0777; (3,3-Diphenylpropyl)methylamine; DTXSID00182350; AKEGHAUFMKCWGX-UHFFFAOYSA-N; 3,3-Diphenyl-N-methylpropylamine; MolPort-003-737-089; ZINC5996308; ACT07251; Benzenepropanamine,N-methyl-g-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) 225.33
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
C16H19N
IUPAC Name
N-methyl-3,3-diphenylpropan-1-amine
Canonical SMILES
CNCCC(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C16H19N/c1-17-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChIKey
AKEGHAUFMKCWGX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
119812
ChEBI ID
CHEMBL593494
CAS Number
28075-29-8
TTD ID
D02GNN
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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.