Details of the Drug

General Information of Drug (ID: DM79JVK)

• Drug Name: 2-(4-Bromo-2-methoxy-phenyl)-1-methyl-ethylamine
• Synonyms: CHEMBL60146; 99632-51-6; 2-(4-Bromo-2-methoxy-phenyl)-1-methyl-ethylamine; Benzeneethanamine, 4-bromo-2-methoxy-alpha-methyl-; BDBM50005262; AKOS023456739

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 244.13
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H14BrNO
  IUPAC Name: 1-(4-bromo-2-methoxyphenyl)propan-2-amine
  Canonical SMILES: CC(CC1=C(C=C(C=C1)Br)OC)N
  InChI: InChI=1S/C10H14BrNO/c1-7(12)5-8-3-4-9(11)6-10(8)13-2/h3-4,6-7H,5,12H2,1-2H3
  InChIKey: YWONMRKCBJPFCM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13547422
  TTD ID: D00CGJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[1]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]

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 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] 5-HT1 and 5-HT2 binding characteristics of 1-(2,5-dimethoxy-4-bromophenyl)-2-aminopropane analogues. J Med Chem. 1986 Feb;29(2):194-9.