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
ChEBI ID
CHEMBL366265
CAS Number
1157-87-5
TTD ID
D0T1TU
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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]
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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
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.