General Information of the Compound
| Compound ID |
CP0872923
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| Compound Name |
(5R)-N5-(4-Bromo-2,5-difluorophenyl)-(6R)-N6-(4-pyrrolidino-butyl)-(4S,7R)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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| Structure |
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| Formula |
C25H30BrF2N3O2
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| Molecular Weight |
522.434
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| Canonical SMILES |
O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cc(F)c(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
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| InChI |
InChI=1S/C25H30BrF2N3O2/c26-17-13-19(28)20(14-18(17)27)30-24(33)22-16-6-5-15(25(16)7-8-25)21(22)23(32)29-9-1-2-10-31-11-3-4-12-31/h5-6,13-16,21-22H,1-4,7-12H2,(H,29,32)(H,30,33)/t15-,16+,21-,22-/m1/s1
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| InChIKey |
PVYMAUKDGVULHQ-FHTPNYMGSA-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