General Information of the Compound
| Compound ID |
CP0514179
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-(chloromethyl)anilino]-1,7-dihydropurin-6-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C12H10ClN5O
|
||||||||||||||||||
| Molecular Weight |
275.699
|
||||||||||||||||||
| Canonical SMILES |
Oc1[nH]c(Nc2cccc(CCl)c2)nc2ncnc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C12H10ClN5O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZSUCVWIKTOESCJ-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 | |||||||||||||||||||
| 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: PT00054, Thymidine kinase
Protein ID: PT01530, Thymidine kinase