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
Structure
3D MOL 2D MOL
#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
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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]
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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
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
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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.