General Information of the Compound
| Compound ID |
CP0149000
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[3-(diethylamino)propyl]-1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H53N3O3
|
||||||||||||||||||
| Molecular Weight |
527.794
|
||||||||||||||||||
| Canonical SMILES |
CCN(CC)CCCNC(=O)c1ccc(n1CC)C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H53N3O3/c1-10-32(11-2,25-16-18-27(24(6)22-25)38-23-29(36)31(7,8)9)28-19-17-26(35(28)14-5)30(37)33-20-15-21-34(12-3)13-4/h16-19,22,29,36H,10-15,20-21,23H2,1-9H3,(H,33,37)
Show/Hide
|
||||||||||||||||||
| InChIKey |
VMSJVXXGUPPMBZ-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: PT02378, Vitamin D3 receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 190 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000159 | L-02 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2500 nM
|
TI
LI
LO
TS
|
|