General Information of the Compound
| Compound ID |
CP0166453
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-methanesulfonyl-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H47FN4O4S
|
||||||||||||||||||
| Molecular Weight |
638.85
|
||||||||||||||||||
| Canonical SMILES |
CCn1nc(Cc2ccc(cc2)S(C)(=O)=O)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H47FN4O4S/c1-6-40-32(20-29(37-40)18-24-10-12-30(13-11-24)45(5,43)44)25-14-16-38(17-15-25)21-27-22-39(33(34(41)42)35(2,3)4)23-31(27)26-8-7-9-28(36)19-26/h7-13,19-20,25,27,31,33H,6,14-18,21-23H2,1-5H3,(H,41,42)/t27-,31+,33-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BRCFAGPWPWYSAX-QOCRQHEPSA-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