General Information of the Compound
| Compound ID |
CP0301032
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H33ClFN3O3
|
||||||||||||||||||
| Molecular Weight |
514.041
|
||||||||||||||||||
| Canonical SMILES |
Cc1c(Cl)c(ccc1OC1CCN(CC2CCN(CC2)[C@@H](Cc2ccc(F)cc2)C(O)=O)CC1)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H33ClFN3O3/c1-19-26(7-4-22(17-31)27(19)29)36-24-10-12-32(13-11-24)18-21-8-14-33(15-9-21)25(28(34)35)16-20-2-5-23(30)6-3-20/h2-7,21,24-25H,8-16,18H2,1H3,(H,34,35)/t25-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GEMBQNHUTJFAFL-VWLOTQADSA-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: PT00897, Potassium voltage-gated channel subfamily H member 2