General Information of the Compound
| Compound ID |
CP0393578
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-benzyl-3-(2-phenylethyl)-1-[4-[(5S)-2-[(E)-prop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]butyl]imidazolidine-2-thione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H36N4S
|
||||||||||||||||||
| Molecular Weight |
460.691
|
||||||||||||||||||
| Canonical SMILES |
C\C=C\C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,11-15,25-26H,9-10,16-22H2,1H3,(H,29,30)/b11-2+/t25-,26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HCOGFOCMFHOUHT-DAZCNLPFSA-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: PT02658, Nuclear receptor ROR-alpha
Protein ID: PT06515, Nuclear receptor ROR-beta
Protein ID: PT05439, Nuclear receptor ROR-gamma