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
• #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: CHEBI:28346
  CAS Number: 54-04-6
  TTD ID: D0L8MR

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 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

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.