Details of the Drug

General Information of Drug (ID: DMV0C6F)

• Drug Name: 1-(2,6-dimethoxy-4-methylphenyl)propan-2-amine
• Synonyms: 1-(2,6-dimethoxy-4-methylphenyl)propan-2-amine; CHEMBL293399; 80888-36-4; Psi-DOM; SCHEMBL2562975; DTXSID20548454; 2,6-dimethoxy-4-methylamphetamine; BDBM50115832; 2,6-Dimethoxy-alpha,4-dimethylbenzeneethanamine; Benzeneethanamine, 2,6-dimethoxy-alpha,4-dimethyl-

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); 209.28
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H19NO2
  IUPAC Name: 1-(2,6-dimethoxy-4-methylphenyl)propan-2-amine
  Canonical SMILES: CC1=CC(=C(C(=C1)OC)CC(C)N)OC
  InChI: InChI=1S/C12H19NO2/c1-8-5-11(14-3)10(7-9(2)13)12(6-8)15-4/h5-6,9H,7,13H2,1-4H3
  InChIKey: CFFJUEYUTHKVMQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13753734
  CAS Number: 80888-36-4
  TTD ID: D0Y1UV

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.