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]
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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: CHEBI:45302
DrugBank ID: DB04769
TTD ID: D08NQM

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 Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.