General Information of the Compound
| Compound ID |
CP0900816
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| Compound Name |
(5R*)-N5-(3-Methyl-benzo[d]isothiazol-5-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 |
C27H34N4O2S
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| Molecular Weight |
478.662
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| Canonical SMILES |
Cc1nsc2cc(NC(=O)[C@H]3[C@H](C(=O)NCCCCN4CCCC4)[C@H]4C=C[C@@H]3C43CC3)ccc12
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| InChI |
InChI=1S/C27H34N4O2S/c1-17-19-7-6-18(16-22(19)34-30-17)29-26(33)24-21-9-8-20(27(21)10-11-27)23(24)25(32)28-12-2-3-13-31-14-4-5-15-31/h6-9,16,20-21,23-24H,2-5,10-15H2,1H3,(H,28,32)(H,29,33)/t20-,21+,23-,24-/m1/s1
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| InChIKey |
OGBMXKUJMIHJEQ-CBJLPSGESA-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