General Information of the Compound
| Compound ID |
CP0029990
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H34Cl2F3N7O5
|
||||||||||||||||||
| Molecular Weight |
712.557
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)C(F)(F)F.CN(C)C\C=C\C(=O)Nc1cccc(CN2CCC(CC2)NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31;3-2(4,5)1(6)7/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-5+;
Show/Hide
|
||||||||||||||||||
| InChIKey |
YGYRFKPADNOZGF-OAZHBLANSA-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