General Information of the Compound
| Compound ID |
CP0472997
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H47Cl2N5O7S
|
||||||||||||||||||
| Molecular Weight |
740.751
|
||||||||||||||||||
| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H47Cl2N5O7S/c35-24-15-22(17-39-20-49-19-28(39)33(47)41-13-12-40(23-9-10-23)26-7-3-4-8-27(26)41)25(36)14-21(24)6-2-1-5-11-37-34(48)38-16-29(43)31(45)32(46)30(44)18-42/h3-4,7-8,14-15,23,28-32,42-46H,1-2,5-6,9-13,16-20H2,(H2,37,38,48)/t28-,29-,30+,31+,32+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WGQMAXPDHWRURR-PCYHVKPNSA-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