Details of the Drug

General Information of Drug (ID: DMWCTZ7)

Drug Name

Decynium 22

Synonyms

Pseudoisocyanine; 1,1'-Diethyl-2,2'-cyanine; 1-Ethyl-2-((1-ethyl-2(1H)-quinolylidene)methyl)quinolinium; 20766-49-8; CHEMBL1197556; CHEBI:37994; Pseudocyanine; 1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quinolinium; Diethylpseudoisocyanine; MLS000532635; AC1NUNMU; AC1Q1IYW; SMR000137574; AC1L2OT9; CBDivE_000769; SCHEMBL737002; 977-96-8 (iodide); 2402-42-8 (chloride); SCHEMBL13619260; 1613-31-6 (bromide); BDBM39687; cid_5717105; CHEBI:38002; DTXSID40174835; MolPort-006-385-585; STK396423; (E)-1,1'-diethyl-2,2'-cyanine; Dy22; 1,1'-diethyl-2,2'-cyanine; NSC-97374

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

454.3

Topological Polar Surface Area

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C23H23IN2
IUPAC Name: (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;iodide
Canonical SMILES: CCN1/C(=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41.[I-]
InChI: InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey: GMYRVMSXMHEDTL-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 5484462
ChEBI ID: CHEBI:37993
CAS Number: 977-96-8
TTD ID: D0I5YK
VARIDT ID: DR00630

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 2 (NQO2)	TTJLP0R	NQO2_HUMAN	Inhibitor	[2]
Solute carrier family 29 member 4 (SLC29A4)	TTTR957	S29A4_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Podocyte-specific expression of organic cation transporter PMAT: implication in puromycin aminonucleoside nephrotoxicity. Am J Physiol Renal Physiol. 2009 Jun;296(6):F1307-13.
2	In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
3	Interaction of organic cations with a newly identified plasma membrane monoamine transporter. Mol Pharmacol. 2005 Nov;68(5):1397-407.
4	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
5	Imidazoacridin-6-ones as novel inhibitors of the quinone oxidoreductase NQO2. Bioorg Med Chem Lett. 2010 May 1;20(9):2832-6.
6	CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.
7	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
8	Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities. J Med Chem. 2009 Apr 9;52(7):1873-84.
9	Design, synthesis, and biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer. Bioorg Med Chem. 2010 Jul 15;18(14):5352-66.