Details of the Drug

General Information of Drug (ID: DMIYLXU)

Drug Name
1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine
Synonyms
2,5-Dimethoxy-4-ethylamphetamine; 1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine; 22004-32-6; DOET; CHEMBL8224; NCGC00247691-01; SCHEMBL1740704; DOET,(-); AC1L1D54; CTK4E8216; BDBM81965; HXJKWPGVENNMCC-UHFFFAOYSA-N; 4-Ethyl-2,5-dimethoxyamphetamine; PDSP2_000785; CAS_62066; PDSP1_001371; PDSP2_001355; PDSP1_000797; NSC_62066; DB01467; ACM22004326; 2,5-dimethoxy-4-ethylamphetamine (''DOEt''); L001150; Benzeneethanamine,4-ethyl-2,5-dimethoxy-a-methyl-; 1-(4-Ethyl-2,5-dimethoxyphenyl)-2-propanamine #; Phenethylamine, 4-ethyl-2,5-dimeth
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) 223.31
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H21NO2
IUPAC Name
1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine
Canonical SMILES
CCC1=CC(=C(C=C1OC)CC(C)N)OC
InChI
InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3
InChIKey
HXJKWPGVENNMCC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
27402
CAS Number
22004-32-6
UNII
9SK6K682UL
DrugBank ID
DB01467
TTD ID
D0ZQ3Q
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_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 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The role of lipophilicity in determining binding affinity and functional activity for 5-HT2A receptor ligands. Bioorg Med Chem. 2008 Apr 15;16(8):4661-9.