Details of the Drug

General Information of Drug (ID: DMP5Y19)

Drug Name
PMID25399762-Compound-Figure3-Aspeverin
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H24N4O2
IUPAC Name
(1R,11S,13S,18R,19R)-10,10-dimethyl-21-oxo-22-oxa-8,17,20-triazahexacyclo[17.3.1.01,9.02,7.011,19.013,17]tricosa-2,4,6,8-tetraene-18-carbonitrile
Canonical SMILES
CC1([C@@H]2C[C@@H]3CCCN3[C@H]([C@@]24C[C@@]5(C1=NC6=CC=CC=C65)OC(=O)N4)C#N)C
InChI
InChI=1S/C22H24N4O2/c1-20(2)16-10-13-6-5-9-26(13)17(11-23)21(16)12-22(28-19(27)25-21)14-7-3-4-8-15(14)24-18(20)22/h3-4,7-8,13,16-17H,5-6,9-10,12H2,1-2H3,(H,25,27)/t13-,16-,17-,21+,22+/m0/s1
InChIKey
MJAHQBSZAYUSFL-MKGFCTCPSA-N
Cross-matching ID
PubChem CID
71712961
TTD ID
D08HOV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.