General Information of the Compound
| Compound ID |
CP0946604
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| Compound Name |
(5R*)-N5-(3-Phenyl-[1,2,4]thiadiazol-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 |
C27H33N5O2S
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| Molecular Weight |
491.661
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| Canonical SMILES |
O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(-c3ccccc3)ns2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C27H33N5O2S/c33-24(28-14-4-5-15-32-16-6-7-17-32)21-19-10-11-20(27(19)12-13-27)22(21)25(34)30-26-29-23(31-35-26)18-8-2-1-3-9-18/h1-3,8-11,19-22H,4-7,12-17H2,(H,28,33)(H,29,30,31,34)/t19-,20+,21-,22-/m1/s1
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| InChIKey |
YVFKYMSXMWZPHA-CIAFKFPVSA-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