General Information of the Compound
| Compound ID |
CP0467706
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-3-(8-(4-methylpiperazin-1-yl)-4-oxo-7-(2-phenylethynyl)-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)benzonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H25N5O
|
||||||||||||||||||
| Molecular Weight |
459.553
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC1)c1cc2N=C(CC(=O)Nc2cc1C#Cc1ccccc1)c1cccc(c1)C#N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H25N5O/c1-33-12-14-34(15-13-33)28-18-27-26(17-24(28)11-10-21-6-3-2-4-7-21)32-29(35)19-25(31-27)23-9-5-8-22(16-23)20-30/h2-9,16-18H,12-15,19H2,1H3,(H,32,35)
Show/Hide
|
||||||||||||||||||
| InChIKey |
QRRFEMJQTYRNMN-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