General Information of the Compound
| Compound ID |
CP0471007
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(4R)-3-[[4-(5-aminopentyl)-2,5-dichlorophenyl]methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H34Cl2N4OS
|
||||||||||||||||||
| Molecular Weight |
533.569
|
||||||||||||||||||
| Canonical SMILES |
NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H34Cl2N4OS/c28-22-15-20(23(29)14-19(22)6-2-1-5-11-30)16-31-18-35-17-26(31)27(34)33-13-12-32(21-9-10-21)24-7-3-4-8-25(24)33/h3-4,7-8,14-15,21,26H,1-2,5-6,9-13,16-18,30H2/t26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AGQMXFCDQHVLAU-SANMLTNESA-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1