General Information of the Compound
| Compound ID |
CP0513114
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[6-[[benzyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]methyl]pyridin-3-yl]boronic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H21BFN5O3
|
||||||||||||||||||
| Molecular Weight |
457.274
|
||||||||||||||||||
| Canonical SMILES |
OB(O)c1ccc(CN(Cc2ccccc2)c2ncc(cn2)C(=O)Nc2ccc(F)cc2)nc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H21BFN5O3/c26-20-7-10-21(11-8-20)30-23(32)18-12-28-24(29-13-18)31(15-17-4-2-1-3-5-17)16-22-9-6-19(14-27-22)25(33)34/h1-14,33-34H,15-16H2,(H,30,32)
Show/Hide
|
||||||||||||||||||
| InChIKey |
IRTVRKUICFESKI-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: PT01304, C-X-C chemokine receptor type 1
Protein ID: PT01013, C-X-C chemokine receptor type 2