General Information of the Compound
| Compound ID |
CP0852681
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| Compound Name |
(5R*)-N5-(5-Bromo-thiazol-2-yl)-(6R*)-N6-(2,2-dimethyl-3-amino-propyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C19H25BrN4O2S
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| Molecular Weight |
453.406
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| Canonical SMILES |
CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C19H25BrN4O2S/c1-18(2,8-21)9-23-15(25)13-10-3-4-11(19(10)5-6-19)14(13)16(26)24-17-22-7-12(20)27-17/h3-4,7,10-11,13-14H,5-6,8-9,21H2,1-2H3,(H,23,25)(H,22,24,26)/t10-,11+,13-,14-/m1/s1
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| InChIKey |
NVHUBNIPRZMOGU-ZMJPVWNMSA-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