Details of the Drug

General Information of Drug (ID: DM0ULO2)

Drug Name

CF602

Synonyms

UNII-QXA2220N3T; CF-602; 1116652-18-6; QXA2220N3T; SCHEMBL196780; CHEMBL472925; GTPL9447; DTXSID60149702; Cyclohexanecarboxamide, N-(2-((3,4-dichlorophenyl)amino)-4-quinolinyl)-; SB17193

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Preclinical	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

414.3

Topological Polar Surface Area (xlogp)

6.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H21Cl2N3O
IUPAC Name: N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide
Canonical SMILES: C1CCC(CC1)C(=O)NC2=CC(=NC3=CC=CC=C32)NC4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C22H21Cl2N3O/c23-17-11-10-15(12-18(17)24)25-21-13-20(16-8-4-5-9-19(16)26-21)27-22(28)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H2,25,26,27,28)
InChIKey: UWEIQVQNNLVOEI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25191023
CAS Number: 1116652-18-6
TTD ID: D06PXT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2011 Pipeline of Can-Fite BioPharm.
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4	Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
5	Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5690-4.
6	2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
7	Protein kinase C protects preconditioned rabbit hearts by increasing sensitivity of adenosine A2b-dependent signaling during early reperfusion. J Mol Cell Cardiol. 2007 Sep;43(3):262-71.
8	Novel amino acid derived natural products from the ascidian Atriolum robustum: identification and pharmacological characterization of a unique aden... J Med Chem. 2004 Apr 22;47(9):2243-55.