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
Structure
3D MOL 2D MOL
#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 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 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.