General Information of the Compound
| Compound ID |
CP0380643
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3-oxazole
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H28F3N5OS
|
||||||||||||||||||
| Molecular Weight |
539.627
|
||||||||||||||||||
| Canonical SMILES |
Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccc(c1)-c1ncco1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H28F3N5OS/c1-35-24(20-4-2-5-21(16-20)25-32-11-14-37-25)33-34-26(35)38-15-3-12-36-13-10-27(18-36)17-23(27)19-6-8-22(9-7-19)28(29,30)31/h2,4-9,11,14,16,23H,3,10,12-13,15,17-18H2,1H3/t23-,27+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NMEPMLDUQJFQOK-KCWPFWIISA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2