Details of the Drug

General Information of Drug (ID: DMYVUCE)

Drug Name
MESCALINE
Synonyms
mescaline; Mescalin; Tmpea; Mezcaline; 3,4,5-Trimethoxyphenethylamine; 54-04-6; 2-(3,4,5-Trimethoxyphenyl)ethanamine; 3,4,5-Trimethoxyphenylethylamine; Mezcalin; 3,4,5-Trimethoxybenzeneethanamine; mezcalina; mescalina; Meskalin; Benzeneethanamine, 3,4,5-trimethoxy-; Mescalin [German]; Mescline; Mezcline; Phenethylamine, 3,4,5-trimethoxy-; UNII-RHO99102VC; NSC 30419; Ethane, 1-amino-2-(3,4,5-trimethoxyphenyl)-; EINECS 200-190-7; BRN 1374088; 2-(3,4,5-trimethoxy-phenyl)-ethylamine; CHEMBL26687; RHO99102VC
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) 211.26
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H17NO3
IUPAC Name
2-(3,4,5-trimethoxyphenyl)ethanamine
Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CCN
InChI
InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
InChIKey
RHCSKNNOAZULRK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4076
ChEBI ID
CHEMBL26687
CAS Number
54-04-6
TTD ID
D0L8MR
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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]
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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
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.