General Information of the Compound
| Compound ID |
CP0435309
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methylsulfanyl]-3-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]imidazole-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H42Cl2N6O7S2
|
||||||||||||||||||
| Molecular Weight |
781.785
|
||||||||||||||||||
| Canonical SMILES |
Cn1c(SCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)ncc1C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H42Cl2N6O7S2/c1-39-26(32(48)37-13-28(44)30(46)31(47)29(45)15-43)12-38-34(39)51-16-20-11-22(35)19(10-23(20)36)14-40-18-50-17-27(40)33(49)42-9-8-41(21-6-7-21)24-4-2-3-5-25(24)42/h2-5,10-12,21,27-31,43-47H,6-9,13-18H2,1H3,(H,37,48)/t27-,28-,29+,30+,31+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JGRIISYJRVZVCD-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