Details of the Drug

General Information of Drug (ID: DMB49UP)

• Drug Name: 2-(4-Bromo-phenyl)-1-methyl-ethylamine
• Synonyms: 1-(4-bromophenyl)propan-2-amine; 13235-83-1; 4-bromoamphetamine; Para-Bromoamphetamine; BRN 3240553; Benzeneethanamine, 4-bromo-alpha-methyl-, (+-)-; 2-(4-Bromo-phenyl)-1-methyl-ethylamine; CHEMBL61355; (+-)-4-Bromo-alpha-methylbenzeneethanamine; 18455-37-3; 1-(4-Bromobenzyl)ethylamine; 4-Ba; AC1L4F4G; 3-12-00-02675 (Beilstein Handbook Reference); SCHEMBL164716; CTK0I1684; SMNXUMMCCOZPPN-UHFFFAOYSA-N; 1-(4-bromophenyl)propane-2-amine; BDBM50005252; AKOS022180693; AKOS000160383; 1-Methyl-2-(4-bromophenyl)ethanamine

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); 214.1
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C9H12BrN
  IUPAC Name: 1-(4-bromophenyl)propan-2-amine
  Canonical SMILES: CC(CC1=CC=C(C=C1)Br)N
  InChI: InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
  InChIKey: SMNXUMMCCOZPPN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 205668
  CAS Number: 13235-83-1
  TTD ID: D0I9FI

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.