General Information of the Compound
| Compound ID |
CP0399645
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-{4-[2-Ethyl-5-(4-trifluoromethoxy-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H44F4N4O3
|
||||||||||||||||||
| Molecular Weight |
644.754
|
||||||||||||||||||
| Canonical SMILES |
CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC(F)(F)F)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H44F4N4O3/c1-4-23(3)33(34(44)45)42-21-27(31(22-42)26-7-6-8-28(36)18-26)20-41-15-13-25(14-16-41)32-19-29(40-43(32)5-2)17-24-9-11-30(12-10-24)46-35(37,38)39/h6-12,18-19,23,25,27,31,33H,4-5,13-17,20-22H2,1-3H3,(H,44,45)/t23-,27+,31-,33-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NYXHSNJGOQCTBS-KLTPPHAJSA-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