Details of the Drug

General Information of Drug (ID: DM9DBHU)

• Drug Name: (R)-(+)-(4,5,6-trimethoxyindan-1-yl)methanamine
• Synonyms: CHEMBL379780; 890309-57-6; Jimscaline; (R)-(+)-(4,5,6-trimethoxyindan-1-yl)methanamine; CTK2I1398; DTXSID30470414; ZINC35569551; BDBM50190615; 1H-Indene-1-methanamine, 2,3-dihydro-4,5,6-trimethoxy-, (1R)-

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); 237.29
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H19NO3
  IUPAC Name: [(1R)-4,5,6-trimethoxy-2,3-dihydro-1H-inden-1-yl]methanamine
  Canonical SMILES: COC1=C(C(=C2CC[C@H](C2=C1)CN)OC)OC
  InChI: InChI=1S/C13H19NO3/c1-15-11-6-10-8(7-14)4-5-9(10)12(16-2)13(11)17-3/h6,8H,4-5,7,14H2,1-3H3/t8-/m0/s1
  InChIKey: AFTIZGHFDCOQFS-QMMMGPOBSA-N
• Cross-matching ID:
  PubChem CID: 11673493
  CAS Number: 890309-57-6
  TTD ID: D0W1CC

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] C-(4,5,6-trimethoxyindan-1-yl)methanamine: a mescaline analogue designed using a homology model of the 5-HT2A receptor. J Med Chem. 2006 Jul 13;49(14):4269-74.