Details of the Drug

General Information of Drug (ID: DMIVZ3W)

Drug Name

ES-936

Synonyms

192820-78-3; ES 936; UNII-1XI90I177M; 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4,7-DIONE; 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione; 1XI90I177M; 5-methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)indole-4,7-dione; AC1NBNHW; CHEMBL357217; SCHEMBL3991028; CTK8E6509; DTXSID20172879; MolPort-006-168-362; ZINC587989; AKOS024457934; 1H-Indole-4,7-dione, 5-methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)-; API0010300; DB02400; ES936, > LS-191843; B5514; KS-00000189; J-012477

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)

356.3

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H16N2O6
IUPAC Name: 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
Canonical SMILES: CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKey: IBLWSLZYYZHSRG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4470790
CAS Number: 192820-78-3
DrugBank ID: DB02400
TTD ID: D0GE8S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
NAD(P)H dehydrogenase 1 (NQO1)	OTZGGIVK	NQO1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Quinone reductase 1 (NQO1)	DTT	NQO1	2.05E-04	0.89	2.67

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and evaluation of 3-aryloxymethyl-1,2-dimethylindole-4,7-diones as mechanism-based inhibitors of NAD(P)H:quinone oxidoreductase 1 (NQO1) ... J Med Chem. 2007 Nov 15;50(23):5780-9.
2	Dicoumarol relieves serum withdrawal-induced G0/1 blockade in HL-60 cells through a superoxide-dependent mechanism. Biochem Pharmacol. 2005 Jun 1;69(11):1613-25.