General Information of the Compound
| Compound ID |
CP0307298
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[[(R)-cyclobutyl(cyclopropyl)methyl]amino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H26ClN5O3
|
||||||||||||||||||
| Molecular Weight |
419.913
|
||||||||||||||||||
| Canonical SMILES |
OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@H](C3CC3)C3CCC3)nc(Cl)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H26ClN5O3/c21-19-24-17(23-12(10-4-5-10)9-2-1-3-9)13-18(25-19)26(8-22-13)14-11-6-20(11,7-27)16(29)15(14)28/h8-12,14-16,27-29H,1-7H2,(H,23,24,25)/t11-,12+,14-,15+,16+,20+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YLEQGEOHZFVIAR-OHTVDBCQSA-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: 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
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3