General Information of the Compound
| Compound ID |
CP0544842
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-2,3-dimethyl-butyric acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H45FN4O2
|
||||||||||||||||||
| Molecular Weight |
560.758
|
||||||||||||||||||
| Canonical SMILES |
CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@](C)(C(C)C)C(O)=O)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H45FN4O2/c1-5-39-32(20-30(36-39)18-25-10-7-6-8-11-25)26-14-16-37(17-15-26)21-28-22-38(34(4,24(2)3)33(40)41)23-31(28)27-12-9-13-29(35)19-27/h6-13,19-20,24,26,28,31H,5,14-18,21-23H2,1-4H3,(H,40,41)/t28-,31+,34+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VNPRRWYEJITHNB-LKQHQURMSA-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