Details of the Drug

General Information of Drug (ID: DMCNX34)

Drug Name
3alpha-(1'-Methyl-2'-Indolecarbonyloxy)-tropane
Synonyms CHEMBL593963; BDBM50304334
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) 298.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H22N2O2
IUPAC Name
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-methylindole-2-carboxylate
Canonical SMILES
CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C3=CC4=CC=CC=C4N3C
InChI
InChI=1S/C18H22N2O2/c1-19-13-7-8-14(19)11-15(10-13)22-18(21)17-9-12-5-3-4-6-16(12)20(17)2/h3-6,9,13-15H,7-8,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKey
WGAYVVNWRFPKMG-ZIAGYGMSSA-N
Cross-matching ID
PubChem CID
46226590
TTD ID
D0S8ZJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_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 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of heteroaromatic tropeines and heterogeneous binding to glycine receptors. Bioorg Med Chem. 2009 Oct 1;17(19):6872-8.