General Information of the Compound
| Compound ID |
CP0857261
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(4-(3-((2-Aminoethyl)disulfanyl)propoxy)-3-methoxyphenethyl)-4-(4-chlorophenyl)piperidin-4-ol ditrifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H37ClF6N2O7S2
|
||||||||||||||||||
| Molecular Weight |
739.197
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCCSSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H35ClN2O3S2.2C2HF3O2/c1-30-24-19-20(3-8-23(24)31-16-2-17-32-33-18-12-27)9-13-28-14-10-25(29,11-15-28)21-4-6-22(26)7-5-21;2*3-2(4,5)1(6)7/h3-8,19,29H,2,9-18,27H2,1H3;2*(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
GGQVWQXOXKHXLB-UHFFFAOYSA-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