General Information of the Compound
| Compound ID |
CP0490638
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[5-[(2-nitrophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]-N-(2-phenylethyl)benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H27N3O4S
|
||||||||||||||||||
| Molecular Weight |
537.641
|
||||||||||||||||||
| Canonical SMILES |
[O-][N+](=O)c1ccccc1CN1c2ccccc2SC(CC1=O)c1ccc(cc1)C(=O)NCCc1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H27N3O4S/c35-30-20-29(23-14-16-24(17-15-23)31(36)32-19-18-22-8-2-1-3-9-22)39-28-13-7-6-12-27(28)33(30)21-25-10-4-5-11-26(25)34(37)38/h1-17,29H,18-21H2,(H,32,36)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZRINQCBHQPISRG-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