Details of the Drug

General Information of Drug (ID: DMP56WJ)

Drug Name

CF102

Synonyms

2-Cl-IB-Meca; 163042-96-4; Cl-IB-MECA; Namodenoson; C-Ibza-MU; CF-102; CI-IB-MECA; (2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide; UNII-Z07JR07J6C; 2Cl-IB-MECA; 1-[2-CHLORO-6-[[(3-IODOPHENYL)METHYL]AMINO]-9H-PURIN-9-YL]-1-DEOXY-N-METHYL-BETA-D-RIBOFURANURONAMIDE; CHEMBL431733; Z07JR07J6C; CF102; 2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide

Indication

Disease Entry	ICD 11	Status	REF
Hepatocellular carcinoma	2C12.02	Phase 2	[1]
Hepatitis C virus infection	1E51.1	Phase 1/2	[2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

544.7

Topological Polar Surface Area (xlogp)

1.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H18ClIN6O4
IUPAC Name: (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Canonical SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O
InChI: InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChIKey: IPSYPUKKXMNCNQ-PFHKOEEOSA-N

Cross-matching ID

PubChem CID: 3035850
CAS Number: 163042-96-4
DrugBank ID: DB12885
TTD ID: D0U0KR

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	2011 Pipeline of Can-Fite BioPharm.
3	A role for central A3-adenosine receptors. Mediation of behavioral depressant effects. FEBS Lett. 1993 Dec 20;336(1):57-60.
4	2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists. Bioorg Med Chem. 2010 Mar 15;18(6):2195-2203.
5	Spiroindolones, a potent compound class for the treatment of malaria. Science. 2010 Sep 3;329(5996):1175-80.
6	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.
7	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.
8	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.
9	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.