General Information of the Compound
| Compound ID |
CP0415246
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-((S)-6-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)-1-isopropylpyrrolidine-3-carbonyl)-5-methyl-3H-spiro[isobenzofuran-1,4'-piperidine]-3-yl)-2-methylpropanenitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H36ClF2N3O2
|
||||||||||||||||||
| Molecular Weight |
556.097
|
||||||||||||||||||
| Canonical SMILES |
CC(C)N1C[C@H]([C@@H](C1)c1ccc(F)cc1F)C(=O)N1CCC2(CC1)O[C@@H](c1cc(C)c(Cl)cc21)C(C)(C)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H36ClF2N3O2/c1-18(2)37-15-23(21-7-6-20(33)13-27(21)34)24(16-37)29(38)36-10-8-31(9-11-36)25-14-26(32)19(3)12-22(25)28(39-31)30(4,5)17-35/h6-7,12-14,18,23-24,28H,8-11,15-16H2,1-5H3/t23-,24+,28-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KIUXAFWJYVVELR-JPYHZWLXSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT02174, Melatonin receptor type 1B