Details of the Drug

General Information of Drug (ID: DMJ91Y7)

Drug Name

NSC-23180

Synonyms

2-nitrophenanthrene-9,10-dione; 2-Nitro-9,10-phenanthrenedione; 604-95-5; 9,10-Phenanthrenedione, 2-nitro-; NSC-23180; CHEMBL433282; NSC23180; 9, 2-nitro-; 2-nitro-9,10-dihydrophenanthrene-9,10-dione; NSC5425; 2-nitro-9,10-phenanthrenequinone; 2-Nitrophenanthraquinone; AC1Q1ZPU; AC1Q1Y4O; SCHEMBL2599395; AC1L3T23; BDBM22858; CTK8D5611; DTXSID90209161; MolPort-000-824-665; 1,2-Dione-Based Compound, 15; ZINC1686937; NSC-5425; STK246885; AKOS001483088; MCULE-2114795800; BP-22843; SR-01000388930

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)

253.21

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H7NO4
IUPAC Name: 2-nitrophenanthrene-9,10-dione
Canonical SMILES: C1=CC=C2C(=C1)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)C2=O
InChI: InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 94860
CAS Number: 604-95-5
TTD ID: D0F5VY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

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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
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem. 2007 Nov 15;50(23):5727-34.