General Information of the Compound
| Compound ID |
CP0542897
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid [8-chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,e][1,4]diazepin-5-yl]-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H25ClF3N7O
|
||||||||||||||||||
| Molecular Weight |
580.014
|
||||||||||||||||||
| Canonical SMILES |
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2N(NC(=O)c2cnn(c2C(F)(F)F)-c2ccccc2)c2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H25ClF3N7O/c1-37-13-15-38(16-14-37)27-21-9-5-6-10-24(21)40(25-12-11-19(30)17-23(25)35-27)36-28(41)22-18-34-39(26(22)29(31,32)33)20-7-3-2-4-8-20/h2-12,17-18H,13-16H2,1H3,(H,36,41)
Show/Hide
|
||||||||||||||||||
| InChIKey |
OFDFSLKEZUMNQF-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: PT01195, D(1A) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor