Details of the Drug

General Information of Drug (ID: DMHAJ6W)

Drug Name

3-isopropyl-4-(phenylamino)naphthalene-1,2-dione

Synonyms

CHEMBL204939; 3-isopropyl-4-(phenylamino)naphthalene-1,2-dione

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)

291.3

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H17NO2
IUPAC Name: 4-anilino-3-propan-2-ylnaphthalene-1,2-dione
Canonical SMILES: CC(C)C1=C(C2=CC=CC=C2C(=O)C1=O)NC3=CC=CC=C3
InChI: InChI=1S/C19H17NO2/c1-12(2)16-17(20-13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(21)19(16)22/h3-12,20H,1-2H3
InChIKey: HHIYZEJIOLXXOB-UHFFFAOYSA-N

Cross-matching ID

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	[1]
M-phase inducer phosphatase 2 (MPIP2)	TTR0SWN	MPIP2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of miltirone analogues as inhibitors of Cdc25 phosphatases. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1905-8.
2	Handbook of Assay Development in Drug Discovery, Lisa K. Minor, 2013. Page(11).
3	Role of the Cdc25A phosphatase in human breast cancer. J Clin Invest. 2000 Sep;106(6):753-61.
4	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.
5	Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4330-4.
6	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.
7	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
8	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
9	Novel naphthoquinone and quinolinedione inhibitors of CDC25 phosphatase activity with antiproliferative properties. Bioorg Med Chem. 2008 Oct 1;16(19):9040-9.