General Information of the Compound
| Compound ID |
CP0946860
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| Compound Name |
(5R)-N5-(5-Bromothiazol-2-yl)-(6R)-N6-[(1-hydroxy-cyclohexyl)methyl]-(4S,7R)-[4,7-ethylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C21H28BrN3O3S
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| Molecular Weight |
482.444
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| Canonical SMILES |
O=C(NCC1(O)CCCCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
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| InChI |
InChI=1S/C21H28BrN3O3S/c22-14-10-23-19(29-14)25-18(27)16-13-5-4-12(21(13)8-9-21)15(16)17(26)24-11-20(28)6-2-1-3-7-20/h10,12-13,15-16,28H,1-9,11H2,(H,24,26)(H,23,25,27)/t12-,13+,15-,16-/m1/s1
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| InChIKey |
PURNWPCHTSAZKZ-OCVGTWLNSA-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