Details of the Drug

General Information of Drug (ID: DMJZEMB)

Drug Name

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

Synonyms

CHEMBL205381; 3-isopropyl-4-(phenylthio)naphthalene-1,2-dione

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)

308.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H16O2S
IUPAC Name: 4-phenylsulfanyl-3-propan-2-ylnaphthalene-1,2-dione
Canonical SMILES: CC(C)C1=C(C2=CC=CC=C2C(=O)C1=O)SC3=CC=CC=C3
InChI: InChI=1S/C19H16O2S/c1-12(2)16-18(21)17(20)14-10-6-7-11-15(14)19(16)22-13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKey: VHVWQYNOEGPBOE-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]
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
PTPN1 messenger RNA (PTPN1 mRNA)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

Molecular Expression Atlas (MEA)

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References

1	Synthesis of miltirone analogues as inhibitors of Cdc25 phosphatases. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1905-8.