General Information of the Compound
| Compound ID |
CP0545486
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| Compound Name |
[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]methyl]phenyl]boronic acid
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| Structure |
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| Formula |
C18H16BFN4O3
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| Molecular Weight |
366.161
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| Canonical SMILES |
OB(O)c1ccc(CNc2ncc(cn2)C(=O)Nc2ccc(F)cc2)cc1
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| InChI |
InChI=1S/C18H16BFN4O3/c20-15-5-7-16(8-6-15)24-17(25)13-10-22-18(23-11-13)21-9-12-1-3-14(4-2-12)19(26)27/h1-8,10-11,26-27H,9H2,(H,24,25)(H,21,22,23)
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| InChIKey |
QXTSCUBGBAJGQX-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