General Information of the Compound
| Compound ID |
CP0493345
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-((S)-6-chloro-1'-((3S,4R)-4-(2,4-difluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl)-5-methyl-3H-spiro[isobenzofuran-1,4'-piperidine]-3-yl)-2-methylpropanenitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H38ClF2N3O3
|
||||||||||||||||||
| Molecular Weight |
586.123
|
||||||||||||||||||
| Canonical SMILES |
Cc1cc2[C@H](OC3(CCN(CC3)C(=O)[C@@H]3CN(C[C@H]3c3ccc(F)cc3F)C(C)(C)CO)c2cc1Cl)C(C)(C)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H38ClF2N3O3/c1-19-12-22-25(14-26(19)33)32(41-28(22)30(2,3)17-36)8-10-37(11-9-32)29(40)24-16-38(31(4,5)18-39)15-23(24)21-7-6-20(34)13-27(21)35/h6-7,12-14,23-24,28,39H,8-11,15-16,18H2,1-5H3/t23-,24+,28-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RIESXOQQPSBSSY-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