General Information of the Compound
| Compound ID |
CP0547464
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenylpyridin-2-yl)carbamoyl]phenyl]imidazole-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H29N7O3
|
||||||||||||||||||
| Molecular Weight |
547.619
|
||||||||||||||||||
| Canonical SMILES |
CC#CC(=O)N1CCCC[C@H]1c1nc(c(C(N)=O)n1N)-c1ccc(cc1)C(=O)Nc1cc(ccn1)-c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H29N7O3/c1-2-8-26(39)37-18-7-6-11-24(37)30-36-27(28(29(32)40)38(30)33)21-12-14-22(15-13-21)31(41)35-25-19-23(16-17-34-25)20-9-4-3-5-10-20/h3-5,9-10,12-17,19,24H,6-7,11,18,33H2,1H3,(H2,32,40)(H,34,35,41)/t24-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KDYQGXDLDYYRDX-DEOSSOPVSA-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: PT01669, Cytoplasmic tyrosine-protein kinase BMX
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT01314, Tyrosine-protein kinase ITK/TSK