General Information of the Compound
| Compound ID |
CP0413891
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S)-6-N-[2-[4-(5-chloro-1H-indol-4-yl)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 |
C26H34ClF3N6O2S
|
||||||||||||||||||
| Molecular Weight |
587.112
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.CCCN(CCN1CCN(CC1)c1c(Cl)ccc2[nH]ccc12)[C@H]1CCc2nc(N)sc2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H33ClN6S.C2HF3O2/c1-2-9-30(17-3-5-21-22(16-17)32-24(26)28-21)13-10-29-11-14-31(15-12-29)23-18-7-8-27-20(18)6-4-19(23)25;3-2(4,5)1(6)7/h4,6-8,17,27H,2-3,5,9-16H2,1H3,(H2,26,28);(H,6,7)/t17-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FWMNUBBJKNQYHX-LMOVPXPDSA-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: PT00957, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01366, D(3) dopamine receptor