Details of the Drug

General Information of Drug (ID: DMX0TAM)

Drug Name
NSC-95397
Synonyms
NSC 95397; 93718-83-3; 2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione; NSC95397; NSC-95397; 2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione; MLS002153403; CHEMBL429095; SMR001230781; SR-01000075930; 1,4-Naphthalenedione, 2,3-bis[(2-hydroxyethyl)thio]-; Tocris-1547; AC1Q6JAF; Lopac-N-1786; Lopac0_000629; KBioGR_000495; BSPBio_001155; KBioSS_000495; SCHEMBL2530685; AC1L66Q4; cid_262093; KBio3_000910; KBio2_005631; KBio2_003063; CHEBI:93193; KBio3_000909; KBio2_000495; CTK3I8111; DTXSID10294236; MolPort-003-958-936; HMS3268C19
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) 310.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H14O4S2
IUPAC Name
2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO
InChI
InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
InChIKey
MAASHDQFQDDECQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
262093
ChEBI ID
CHEMBL93193
CAS Number
93718-83-3
TTD ID
D0J1KH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 1 (MPIP1) TTLZS4Q MPIP1_HUMAN Inhibitor [2]
M-phase inducer phosphatase 2 (MPIP2) TTR0SWN MPIP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel naphthoquinone and quinolinedione inhibitors of CDC25 phosphatase activity with antiproliferative properties. Bioorg Med Chem. 2008 Oct 1;16(19):9040-9.
2 Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4330-4.