General Information of the Compound
| Compound ID |
CP0393807
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-methylbutyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H26ClN5O4S
|
||||||||||||||||||
| Molecular Weight |
516.023
|
||||||||||||||||||
| Canonical SMILES |
CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OCCC(C)C)C#Cc1ccc(Cl)s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H26ClN5O4S/c1-12(2)8-9-34-23(33)24-10-14(24)18(19(31)20(24)32)30-11-27-17-21(26-3)28-16(29-22(17)30)7-5-13-4-6-15(25)35-13/h4,6,11-12,14,18-20,31-32H,8-10H2,1-3H3,(H,26,28,29)/t14-,18-,19+,20+,24+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IUSLNKPDMVLBNM-BONGUKEGSA-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: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3