General Information of the Compound
| Compound ID |
CP0472993
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H45Cl2N5O7S
|
||||||||||||||||||
| Molecular Weight |
726.724
|
||||||||||||||||||
| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H45Cl2N5O7S/c34-23-14-21(24(35)13-20(23)5-3-4-10-36-33(47)37-15-28(42)30(44)31(45)29(43)17-41)16-38-19-48-18-27(38)32(46)40-12-11-39(22-8-9-22)25-6-1-2-7-26(25)40/h1-2,6-7,13-14,22,27-31,41-45H,3-5,8-12,15-19H2,(H2,36,37,47)/t27-,28-,29+,30+,31+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ROSGDMMWEXIKFJ-OXMBMXHISA-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
Protein ID: PT06643, Ileal sodium/bile acid cotransporter
Protein ID: PT03505, Ileal sodium/bile acid cotransporter