Details of the Drug

General Information of Drug (ID: DMHBE0X)

Drug Name
2-(2-Bromophenoxy)-N,N-dimethylethanamine
Synonyms
886851-37-2; 2-(2-Dimethylaminoethoxy)-bromobenzene; 2-(2-Bromophenoxy)-N,N-dimethylethanamine; CHEMBL599818; [2-(2-bromophenoxy)ethyl]dimethylamine; AC1LHJHJ; SCHEMBL1857526; DTXSID50358341; MolPort-004-331-572; ZINC4914895; KS-000000PE; BDBM50307492; 2-(2-dimethylaminoethoxy)bromobenzene; AKOS000170274; MCULE-8721188188; AM87375; AS-44355; AJ-52607; KB-323008; Y-0778
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) 244.13
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H14BrNO
IUPAC Name
2-(2-bromophenoxy)-N,N-dimethylethanamine
Canonical SMILES
CN(C)CCOC1=CC=CC=C1Br
InChI
InChI=1S/C10H14BrNO/c1-12(2)7-8-13-10-6-4-3-5-9(10)11/h3-6H,7-8H2,1-2H3
InChIKey
OUWAXRLVNYTZJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
888311
CAS Number
886851-37-2
TTD ID
D02HZG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
5-HT 7 receptor (HTR7) DTT HTR7 9.79E-01 -0.08 -0.32
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 SAR studies on new bis-aryls 5-HT7 ligands: Synthesis and molecular modeling. Bioorg Med Chem. 2010 Mar 1;18(5):1958-67.