General Information of the Compound
| Compound ID |
CP0464535
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,3S)-N1-(thiophen-3-ylmethyl)-N3-(4-(trifluoromethyl)quinolin-2-yl)cyclohexane-1,3-diamine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H22F3N3S
|
||||||||||||||||||
| Molecular Weight |
405.489
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1cc(N[C@H]2CCC[C@@H](C2)NCc2ccsc2)nc2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H22F3N3S/c22-21(23,24)18-11-20(27-19-7-2-1-6-17(18)19)26-16-5-3-4-15(10-16)25-12-14-8-9-28-13-14/h1-2,6-9,11,13,15-16,25H,3-5,10,12H2,(H,26,27)/t15-,16-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BAPWSOFUQJAPJS-HOTGVXAUSA-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