Details of the Drug

General Information of Drug (ID: DMDOX1Z)

Drug Name
Etoloxamine
Synonyms
Etoloxamine; UNII-NEZ417265P; CHEMBL366265; 1157-87-5; NEZ417265P; Etoloxaminum; Etoloxamina; Aetholoxaminum; etoloxamine[inn]; Etoloxamine [INN]; Etoloxaminum [INN-Latin]; Etoloxamina [INN-Spanish]; 2-(2-benzylphenoxy)-N,N-diethylethanamine; AC1L2ASA; AC1Q57OP; SCHEMBL2110223; ZINC1407; BPXIOWINQPQVOY-UHFFFAOYSA-N; BDBM50151052; 2-((alpha-Phenyl-o-tolyl)oxy)triethylamine
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) 283.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H25NO
IUPAC Name
2-(2-benzylphenoxy)-N,N-diethylethanamine
Canonical SMILES
CCN(CC)CCOC1=CC=CC=C1CC2=CC=CC=C2
InChI
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-13-9-8-12-18(19)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3
InChIKey
BPXIOWINQPQVOY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68950
CAS Number
1157-87-5
TTD ID
D0T1TU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_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
Dopamine D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Dopamine/serotonin receptor ligands. 9. Oxygen-containing midsized heterocyclic ring systems and nonrigidized analogues. A step toward dopamine D5 ... J Med Chem. 2004 Aug 12;47(17):4155-8.