Details of the Drug

General Information of Drug (ID: DMWNJV0)

Drug Name
L-136662
Synonyms CHEMBL1222280; L-136662; AC1M5I9D; BDBM50324737; AKOS008966462; 3-(2-aminoethyl)-5-(4-(dimethylamino)benzylidene)thiazolidine-2,4-dione
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) 291.37
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H17N3O2S
IUPAC Name
(5Z)-3-(2-aminoethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Canonical SMILES
CN(C)C1=CC=C(C=C1)/C=C\\2/C(=O)N(C(=O)S2)CCN
InChI
InChI=1S/C14H17N3O2S/c1-16(2)11-5-3-10(4-6-11)9-12-13(18)17(8-7-15)14(19)20-12/h3-6,9H,7-8,15H2,1-2H3/b12-9-
InChIKey
BOQIVKJIDMTNLR-XFXZXTDPSA-N
Cross-matching ID
PubChem CID
2329349
TTD ID
D0F7KG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of novel monoamine oxidase B inhibitors by structure-based virtual screening. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5295-8.