Details of the Drug

General Information of Drug (ID: DMN97TC)

Drug Name
4-(2-(4-chlorobenzyloxy)-5-bromobenzyl)morpholine
Synonyms
CHEMBL391379; Morpholine, 4-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-; 851546-84-4; 4-(2-(4-chlorobenzyloxy)-5-bromobenzyl)morpholine; SCHEMBL5699765; CTK3C9230; DTXSID80458181; 4-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]morpholine
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) 396.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H19BrClNO2
IUPAC Name
4-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]morpholine
Canonical SMILES
C1COCCN1CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19BrClNO2/c19-16-3-6-18(23-13-14-1-4-17(20)5-2-14)15(11-16)12-21-7-9-22-10-8-21/h1-6,11H,7-10,12-13H2
InChIKey
JUKUHNUKMFGLIK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11188669
CAS Number
851546-84-4
TTD ID
D0BD3G

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 study of guanylhydrazone derivatives. Bioorg Med Chem Lett. 2007 Jan 1;17(1):231-4.