Details of the Drug

General Information of Drug (ID: DM46ID2)

Drug Name

3-isopropylnaphthalene-1,2-dione

Synonyms

CHEMBL44166; 3-Isopropyl-[1,2]naphthoquinone; 3-isopropylnaphthalene-1,2-dione; 3-Isopropyl-1,2-naphthoquinone; BDBM50009207; ZINC13821901

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)

200.23

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H12O2
IUPAC Name: 3-propan-2-ylnaphthalene-1,2-dione
Canonical SMILES: CC(C)C1=CC2=CC=CC=C2C(=O)C1=O
InChI: InChI=1S/C13H12O2/c1-8(2)11-7-9-5-3-4-6-10(9)12(14)13(11)15/h3-8H,1-2H3
InChIKey: KGCDZSGUSQQVKL-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]

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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.