Details of the Drug

General Information of Drug (ID: DMUZDSC)

Drug Name

2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

Synonyms

2-[1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol; DNP-19; AC1MRP5X; CHEBI:74325; 2-[1-(p-chlorophenyl)ethyl]-4,6-dinitrophenol; 2-[1-(p-chlorophenyl)ethyl] 4,6-dinitrophenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

322.7

Topological Polar Surface Area (xlogp)

4.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H11ClN2O5
IUPAC Name: 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol
Canonical SMILES: C[C@H](C1=CC=C(C=C1)Cl)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI: InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
InChIKey: MOZUMFSUQQHSCO-MRVPVSSYSA-N

Cross-matching ID

PubChem CID: 446716
DrugBank ID: DB07490
TTD ID: D0B9FP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Fumarate reductase flavoprotein (Bact frdA)	TTHDSE2	FRDA_HELPY	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Fumarate reductase is essential for Helicobacter pylori colonization of the mouse stomach. Microb Pathog. 2000 Nov;29(5):279-87.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.