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

Topological Polar Surface Area (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: CHEBI:93193
CAS Number: 93718-83-3
TTD ID: D0J1KH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
3	Handbook of Assay Development in Drug Discovery, Lisa K. Minor, 2013. Page(11).
4	Role of the Cdc25A phosphatase in human breast cancer. J Clin Invest. 2000 Sep;106(6):753-61.
5	Synthesis of miltirone analogues as inhibitors of Cdc25 phosphatases. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1905-8.
6	Design and synthesis of N-alkyl oxindolylidene acetic acids as a new class of potent Cdc25A inhibitors. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3350-3.
7	Bioactivities of simplified adociaquinone B and naphthoquinone derivatives against Cdc25B, MKP-1, and MKP-3 phosphatases. Bioorg Med Chem. 2009 Mar 15;17(6):2276-81.
8	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
9	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.