General Information of the Compound
| Compound ID |
CP0901904
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| Compound Name |
(5R)-N5-(5-Bromo-thiazol-2-yl)-(6R)-N6-(4-tert-butoxycarbonyl-amino-butyl)-(4S,7R)-[4,7-ethylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C23H33BrN4O4S
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| Molecular Weight |
541.512
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| Canonical SMILES |
CC(C)(C)OC(=O)NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
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| InChI |
InChI=1S/C23H33BrN4O4S/c1-22(2,3)32-21(31)26-11-5-4-10-25-18(29)16-13-6-7-14(23(13)8-9-23)17(16)19(30)28-20-27-12-15(24)33-20/h12-14,16-17H,4-11H2,1-3H3,(H,25,29)(H,26,31)(H,27,28,30)/t13-,14+,16-,17-/m1/s1
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| InChIKey |
PWBPZKJDLCQWHR-YALNPMBYSA-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