General Information of the Compound
| Compound ID |
CP0487583
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid butyl ester
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C18H14ClF6N3O3
|
||||||||||||||||||
| Molecular Weight |
469.769
|
||||||||||||||||||
| Canonical SMILES |
CCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C18H14ClF6N3O3/c1-2-3-4-31-15(30)9-5-10(17(20,21)22)7-11(6-9)27-14(29)12-8-26-16(19)28-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,27,29)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZCSBZHLCTWWHTH-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: PT06058, Cyclic AMP-dependent transcription factor ATF-1
Protein ID: PT01630, Nuclear factor NF-kappa-B p105 subunit