Details of the Drug

General Information of Drug (ID: DM97Q6T)

Drug Name
N-(2-(4-chlorobenzyloxy)-5-bromobenzyl)ethanamine
Synonyms
CHEMBL233385; N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine; AC1NFZZ9; N-(2-(4-chlorobenzyloxy)-5-bromobenzyl)ethanamine; SCHEMBL5700011; ZINC8227211; BDBM50205773; AKOS002615028; MCULE-5007100183; Benzenemethanamine, 5-bromo-2-[(4-chlorophenyl)methoxy]-N-ethyl-
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) 354.7
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H17BrClNO
IUPAC Name
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
Canonical SMILES
CCNCC1=C(C=CC(=C1)Br)OCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3
InChIKey
ORVDFXFQIBURPI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4716524
TTD ID
D06XRS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 5 (CCR5) TT2CEJG CCR5_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
C-C chemokine receptor type 5 (CCR5) DTT CCR5 9.30E-01 -0.08 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 CCR5 receptor antagonists: discovery and SAR of novel 4-hydroxypiperidine derivatives. Bioorg Med Chem Lett. 2007 Apr 1;17(7):1883-7.