General Information of the Compound
| Compound ID |
CP0952967
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| Compound Name |
(5R*)-N5-(Benzothiazol-2-yl)-(6R*)-N6-(4-pyrrolidin-1-yl-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C26H32N4O2S
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| Molecular Weight |
464.635
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| Canonical SMILES |
O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C26H32N4O2S/c31-23(27-13-3-4-14-30-15-5-6-16-30)21-17-9-10-18(26(17)11-12-26)22(21)24(32)29-25-28-19-7-1-2-8-20(19)33-25/h1-2,7-10,17-18,21-22H,3-6,11-16H2,(H,27,31)(H,28,29,32)/t17-,18+,21-,22-/m1/s1
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| InChIKey |
SDYOQFYOKBWSIM-GMQQQROESA-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