General Information of the Compound
| Compound ID |
CP0396927
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl 6-[3-[1-[(3R)-4-(3,4-dichlorophenyl)-3-(ethylcarbamoylamino)butyl]piperidin-4-yl]-2-ethyl-6-fluoroindol-1-yl]pyridine-3-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H40Cl2FN5O3
|
||||||||||||||||||
| Molecular Weight |
668.641
|
||||||||||||||||||
| Canonical SMILES |
CCNC(=O)N[C@@H](CCN1CCC(CC1)c1c(CC)n(-c2ccc(cn2)C(=O)OC)c2cc(F)ccc12)Cc1ccc(Cl)c(Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H40Cl2FN5O3/c1-4-30-33(27-9-8-25(38)20-31(27)43(30)32-11-7-24(21-40-32)34(44)46-3)23-12-15-42(16-13-23)17-14-26(41-35(45)39-5-2)18-22-6-10-28(36)29(37)19-22/h6-11,19-21,23,26H,4-5,12-18H2,1-3H3,(H2,39,41,45)/t26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LGOIHCUQXWJJQO-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: PT01215, C-C chemokine receptor type 3
Protein ID: PT05277, C-C chemokine receptor type 3
Protein ID: PT04322, Probable C-C chemokine receptor type 3