General Information of the Compound
| Compound ID |
CP0961783
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| Compound Name |
(5R*)-N5-(5-Bromothiazol-2-yl)-(6R*)-N6-(3-(4-methyl piperazin-1-yl)-propyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C22H30BrN5O2S
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| Molecular Weight |
508.486
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| Canonical SMILES |
CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1
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| InChI |
InChI=1S/C22H30BrN5O2S/c1-27-9-11-28(12-10-27)8-2-7-24-19(29)17-14-3-4-15(22(14)5-6-22)18(17)20(30)26-21-25-13-16(23)31-21/h3-4,13-15,17-18H,2,5-12H2,1H3,(H,24,29)(H,25,26,30)/t14-,15+,17-,18-/m1/s1
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| InChIKey |
YTQGBFQHRCMNFT-CYGHRXIMSA-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: PT00605, FML2_HUMAN
Protein ID: PT02590, N-formyl peptide receptor 2