General Information of the Compound
| Compound ID |
CP0513117
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| Compound Name |
[6-[[2-aminoethyl-[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]amino]methyl]pyridin-3-yl]boronic acid
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| Structure |
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| Formula |
C19H20BFN6O3
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| Molecular Weight |
410.218
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| Canonical SMILES |
NCCN(Cc1ccc(cn1)B(O)O)c1ncc(cn1)C(=O)Nc1ccc(F)cc1
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| InChI |
InChI=1S/C19H20BFN6O3/c21-15-2-5-16(6-3-15)26-18(28)13-9-24-19(25-10-13)27(8-7-22)12-17-4-1-14(11-23-17)20(29)30/h1-6,9-11,29-30H,7-8,12,22H2,(H,26,28)
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| InChIKey |
RIKOBEQEAWCHEG-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