Details of the Drug

General Information of Drug (ID: DMEXW31)

Drug Name
NSC-663284
Synonyms
NSC 663284; 383907-43-5; NSC-663284; NSC663284; CDC25 Phosphatase Inhibitor II, NSC 663284; 6-Chloro-7-(2-morpholin-4-yl-ethylamino)quinoline-5,8-dione; 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione; DA3003-1; 6-Chloro-7-((2-morpholinoethyl)amino)quinoline-5,8-dione; AC1Q3HBF; AC1Q3HBE; SPS8I1; MLS006010693; SCHEMBL2556224; AC1L8E02; CTK4H9880; CHEBI:92053; DTXSID50327512; MolPort-003-983-788; HMS3268K22; BCP16027; MFCD08276924; BS0130; ZINC100002044; AKOS024456823; CS-7519; NCGC00092289-01; NCGC00092289-02
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) 321.76
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H16ClN3O3
IUPAC Name
6-chloro-7-(2-morpholin-4-ylethylamino)quinoline-5,8-dione
Canonical SMILES
C1COCCN1CCNC2=C(C(=O)C3=C(C2=O)N=CC=C3)Cl
InChI
InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
InChIKey
BMKPVDQDJQWBPD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
379077
ChEBI ID
CHEBI:92053
CAS Number
383907-43-5
UNII
CY8W2F69MW
DrugBank ID
DB17038
TTD ID
D0XU7M
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
M-phase inducer phosphatase 3 (MPIP3) TTESBNC MPIP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and biological evaluation of novel heterocyclic quinones as inhibitors of the dual specificity protein phosphatase CDC25C. Bioorg Med Chem Lett. 2006 Jan 1;16(1):171-5.