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]
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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
CAS Number: 28075-29-8
TTD ID: D02GNN

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 Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.