General Information of the Compound
| Compound ID |
CP0269331
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-{4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl}ethan-1-one
Show/Hide
|
||||||||||||||||||
| Formula |
C32H37N9O2
|
||||||||||||||||||
| Molecular Weight |
579.709
|
||||||||||||||||||
| Canonical SMILES |
COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H37N9O2/c1-20(42)39-13-15-40(16-14-39)23-8-10-24(11-9-23)41-32-29(31(33)34-19-35-32)30(38-41)22-7-12-25-26(17-22)37-28(36-25)18-21-5-3-4-6-27(21)43-2/h3-7,12,17,19,23-24H,8-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t23-,24-
Show/Hide
|
||||||||||||||||||
| InChIKey |
PXOJXTKZVIEYLV-RQNOJGIXSA-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 | |||||||||||||||||||
| 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: PT00922, Epidermal growth factor receptor
Protein ID: PT01104, Insulin-like growth factor 1 receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2