Details of the Drug

General Information of Drug (ID: DMVX063)

Drug Name
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
Synonyms
5-Quinoxalin-6-ylmethylene-thiazolidine-2,4-dione; AS-605240; 648450-29-7; AS605240; AS 605240; CHEMBL568150; (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione; (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE; 5-(6-QUINOXALINYLMETHYLENE)-2,4-THIAZOLIDINEDIONE; QYT; (Z)-5-(Quinoxalin-6-ylmethylene)thiazolidine-2,4-dione; PI 3-Kg inhibitor; 2a5u; AC1NRCY0; 5-(quinoxalin-6-ylmethylene)thiazolidine-2,4-dione; SCHEMBL668616; GTPL6023; AOB3848; MolPort-006-169-944; HMS3650I15
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) 257.269
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H7N3O2S
IUPAC Name
(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
Canonical SMILES
C1=CC2=NC=CN=C2C=C1/C=C\\3/C(=O)NC(=O)S3
InChI
InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-
InChIKey
SQWZFLMPDUSYGV-POHAHGRESA-N
Cross-matching ID
PubChem CID
5289247
ChEBI ID
CHEMBL45302
DrugBank ID
DB04769
TTD ID
D08NQM
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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 [2]
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_HUMAN Inhibitor [1]
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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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 Identification of novel monoamine oxidase B inhibitors by structure-based virtual screening. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5295-8.