General Information of the Compound
| Compound ID |
CP0017043
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Synonyms |
(2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide
1-[2-CHLORO-6-[[(3-IODOPHENYL)METHYL]AMINO]-9H-PURIN-9-YL]-1-DEOXY-N-METHYL-BETA-D-RIBOFURANURONAMIDE
163042-96-4
2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide
2-Cl-IB-Meca
2Cl-IB-MECA
C-Ibza-MU
CF-102
CF102
CHEMBL431733
CI-IB-MECA
Cl-IB-MECA
Namodenoson
UNII-Z07JR07J6C
Z07JR07J6C
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H18ClIN6O4
|
||||||||||||||||||
| Molecular Weight |
544.737
|
||||||||||||||||||
| Canonical SMILES |
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show/Hide
|
||||||||||||||||||
| 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
Show/Hide
|
||||||||||||||||||
| InChIKey |
IPSYPUKKXMNCNQ-PFHKOEEOSA-N
|
||||||||||||||||||
| CAS |
163042-96-4
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
| DrugBank ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT00840, Adenosine receptor A1
Cell-based Assay
Protein ID: PT05020, Adenosine receptor A1
Protein ID: PT01717, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Protein ID: PT01608, Adenosine receptor A2a
Protein ID: PT06256, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Protein ID: PT01827, Adenosine receptor A3
Protein ID: PT06109, Geminin
Clinical Information about the Compound