General Information of the Compound
| Compound ID |
CP0940772
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| Compound Name |
(5R*)-N5-(4-Acetyl-thiazol-2-yl-methyl)-(6R*)-N6-(3-amino-3-oxopropyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C20H24N4O4S
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| Molecular Weight |
416.503
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| Canonical SMILES |
CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1
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| InChI |
InChI=1S/C20H24N4O4S/c1-10(25)13-9-29-15(24-13)8-23-19(28)17-12-3-2-11(20(12)5-6-20)16(17)18(27)22-7-4-14(21)26/h2-3,9,11-12,16-17H,4-8H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t11-,12+,16-,17-/m1/s1
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| InChIKey |
QBVHUCALFFTFFK-CZAMWMTLSA-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