General Information of the Compound
| Compound ID |
CP0386314
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2R,3S,4R,5S)-N-(3-acetamidopropyl)-4-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H32ClN7O4
|
||||||||||||||||||
| Molecular Weight |
518.018
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)NCCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H32ClN7O4/c1-11(33)26-7-2-8-27-22(36)24-9-14(24)17(18(34)19(24)35)32-10-28-16-20(30-23(25)31-21(16)32)29-15(12-3-4-12)13-5-6-13/h10,12-15,17-19,34-35H,2-9H2,1H3,(H,26,33)(H,27,36)(H,29,30,31)/t14-,17-,18+,19+,24+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KUYJEDZGNNWZHP-UJDROWKPSA-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: PT05120, Transmembrane domain-containing protein TMIGD3