General Information of the Compound
| Compound ID |
CP0952722
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| Compound Name |
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-[(2-(2-methyl-thiazol-4-yl)-acetylamino)-methyl]-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5-carboxamide
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| Structure |
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| Formula |
C23H24BrN3O2S
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| Molecular Weight |
486.435
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| Canonical SMILES |
Cc1nc(CC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cs1
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| InChI |
InChI=1S/C23H24BrN3O2S/c1-13-26-16(12-30-13)10-20(28)25-11-17-18-6-7-19(23(18)8-9-23)21(17)22(29)27-15-4-2-14(24)3-5-15/h2-7,12,17-19,21H,8-11H2,1H3,(H,25,28)(H,27,29)/t17-,18-,19+,21+/m1/s1
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| InChIKey |
GMDRVBFTYMHGAI-BNDYYXHWSA-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