General Information of the Compound
| Compound ID |
CP0464244
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| Compound Name |
[6-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-(pyridin-2-ylmethyl)amino]methyl]pyridin-3-yl]boronic acid
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| Structure |
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| Formula |
C23H20BFN6O3
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| Molecular Weight |
458.262
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| Canonical SMILES |
OB(O)c1ccc(CN(Cc2ccccn2)c2ncc(cn2)C(=O)Nc2ccc(F)cc2)nc1
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| InChI |
InChI=1S/C23H20BFN6O3/c25-18-5-8-19(9-6-18)30-22(32)16-11-28-23(29-12-16)31(14-20-3-1-2-10-26-20)15-21-7-4-17(13-27-21)24(33)34/h1-13,33-34H,14-15H2,(H,30,32)
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| InChIKey |
XEKBEFBMEYCRJC-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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