General Information of the Compound
| Compound ID |
CP0846041
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| Compound Name |
(5R)-N5-(2-Bromothiazol-5-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 |
C18H21BrN4O3S
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| Molecular Weight |
453.362
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| Canonical SMILES |
NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C18H21BrN4O3S/c19-17-23-8-9(27-17)7-22-16(26)14-11-2-1-10(18(11)4-5-18)13(14)15(25)21-6-3-12(20)24/h1-2,8,10-11,13-14H,3-7H2,(H2,20,24)(H,21,25)(H,22,26)/t10-,11+,13-,14-/m1/s1
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| InChIKey |
GHSGESRSEPCVGC-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