General Information of the Compound
| Compound ID |
CP0547342
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H30F3N5O4S
|
||||||||||||||||||
| Molecular Weight |
613.662
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(Cc2ccc(s2)-c2cc(cc(c2)-n2cc(nn2)-c2ccc(cc2)C(F)(F)F)C(O)=O)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H30F3N5O4S/c1-29(2,3)42-28(41)37-12-10-36(11-13-37)17-24-8-9-26(43-24)20-14-21(27(39)40)16-23(15-20)38-18-25(34-35-38)19-4-6-22(7-5-19)30(31,32)33/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,39,40)
Show/Hide
|
||||||||||||||||||
| InChIKey |
NRBXZNFOJROQOM-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