General Information of the Compound
| Compound ID |
CP0549121
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| Compound Name |
[6-[[[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]-(pyridin-2-ylmethyl)amino]methyl]pyridin-3-yl]boronic acid
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| Structure |
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| Formula |
C24H21BFN5O3
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| Molecular Weight |
457.274
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| Canonical SMILES |
OB(O)c1ccc(CN(Cc2ccccn2)c2ccc(cn2)C(=O)Nc2ccc(F)cc2)nc1
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| InChI |
InChI=1S/C24H21BFN5O3/c26-19-6-9-20(10-7-19)30-24(32)17-4-11-23(29-13-17)31(15-21-3-1-2-12-27-21)16-22-8-5-18(14-28-22)25(33)34/h1-14,33-34H,15-16H2,(H,30,32)
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| InChIKey |
CFKXCSKSSUHXBL-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