General Information of the Compound
| Compound ID |
CP0041258
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmethyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
120225-54-9
2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine
2-[p-(2-Carboxyethyl)phenylethyl-Amino]-5'-N-Ethylcarboxamido Adenosine
4-(2-((6-Amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)benzenepropanoic acid
Benzenepropanoic acid, 4-(2-((6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)-
CGS 21680
CGS 21680 hydrochloride
CGS-21680
CGS21680
CHEBI:73283
CHEMBL331372
Cgs 21680
T5HB1E831H
UNII-T5HB1E831H
[3H]CGS 21680
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H29N7O6
|
||||||||||||||||||
| Molecular Weight |
499.528
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PAOANWZGLPPROA-RQXXJAGISA-N
|
||||||||||||||||||
| 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 | |||||||||||||||||||
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: PT00840, Adenosine receptor A1
Cell-based Assay
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Protein ID: PT01827, Adenosine receptor A3
Clinical Information about the Compound