General Information of the Compound
| Compound ID |
CP0322260
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-isopropyl-1-(3-(pyridin-3-ylethynyl)benzyl)-1-(3-((4-(trifluoromethyl)phenyl)ethynyl)benzyl)urea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H28F3N3O
|
||||||||||||||||||
| Molecular Weight |
551.612
|
||||||||||||||||||
| Canonical SMILES |
CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(cc1)C(F)(F)F)Cc1cccc(c1)C#Cc1cccnc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H28F3N3O/c1-25(2)39-33(41)40(24-31-9-4-7-28(21-31)13-14-29-10-5-19-38-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(18-16-26)34(35,36)37/h3-10,15-22,25H,23-24H2,1-2H3,(H,39,41)
Show/Hide
|
||||||||||||||||||
| InChIKey |
POYHWBMEXFMZBF-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: PT02692, Aldo-keto reductase family 1 member C3
Protein ID: PT02025, Prostaglandin E synthase