Details of the Drug

General Information of Drug (ID: DMQA0EJ)

Drug Name

4-(p-toluidino)-3-isopropylnaphthalene-1,2-dione

Synonyms

CHEMBL204456; 4-(p-toluidino)-3-isopropylnaphthalene-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)

305.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H19NO2
IUPAC Name: 4-(4-methylanilino)-3-propan-2-ylnaphthalene-1,2-dione
Canonical SMILES: CC1=CC=C(C=C1)NC2=C(C(=O)C(=O)C3=CC=CC=C32)C(C)C
InChI: InChI=1S/C20H19NO2/c1-12(2)17-18(21-14-10-8-13(3)9-11-14)15-6-4-5-7-16(15)19(22)20(17)23/h4-12,21H,1-3H3
InChIKey: JFLZSYUNGPXQEX-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.