General Information of the Compound
| Compound ID |
CP0354226
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
17-(methylamino)-8,14-dioxa-1,16,19,22-tetrazatetracyclo[13.5.2.13,7.018,21]tricosa-3(23),4,6,15,17,21-hexaen-20-one
Show/Hide
|
||||||||||||||||||
| Formula |
C18H21N5O3
|
||||||||||||||||||
| Molecular Weight |
355.398
|
||||||||||||||||||
| Canonical SMILES |
CNc1nc2OCCCCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H21N5O3/c1-19-15-14-16-22-17(21-15)26-9-4-2-3-8-25-13-7-5-6-12(10-13)11-23(16)18(24)20-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,20,24)(H,19,21,22)
Show/Hide
|
||||||||||||||||||
| InChIKey |
VRGRKKSAGJKMRY-UHFFFAOYSA-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 | |||||||||||||||||||
| 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: PT03510, Oxidized purine nucleoside triphosphate hydrolase
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 8200 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|