General Information of the Compound
| Compound ID |
CP0380254
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6-N-[2-[4-[(4-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H36F4N6O2S
|
||||||||||||||||||
| Molecular Weight |
584.684
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.CCCN(CCN1CCN(Cc2c[nH]c3cccc(F)c23)CC1)C1CCc2nc(N)sc2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H35FN6S.C2HF3O2/c1-2-8-32(19-6-7-21-23(15-19)33-25(27)29-21)14-13-30-9-11-31(12-10-30)17-18-16-28-22-5-3-4-20(26)24(18)22;3-2(4,5)1(6)7/h3-5,16,19,28H,2,6-15,17H2,1H3,(H2,27,29);(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
KXUNTUGQIFLWJN-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: PT00957, D(2) dopamine receptor
Protein ID: PT01366, D(3) dopamine receptor