General Information of the Compound
| Compound ID |
CP0179530
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H13N3O6S
|
||||||||||||||||||
| Molecular Weight |
399.384
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(cc3)[N+]([O-])=O)co2)n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H13N3O6S/c1-11-6-7-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-2-4-13(5-3-12)21(24)25/h2-9H,10H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
UMKSGEWGYQSSMF-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