General Information of the Compound
| Compound ID |
CP0902302
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| Compound Name |
(5R*)-N5-(2,3-Difluoro-4-methoxy-phenyl-methyl)-(6R*)-N6-(4-pyrrolidin-1-yl-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide, formate salt
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| Structure |
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| Formula |
C28H37F2N3O5
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| Molecular Weight |
533.616
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| Canonical SMILES |
COc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c(F)c1F.O=CO
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| InChI |
InChI=1S/C27H35F2N3O3.CH2O2/c1-35-20-9-6-17(23(28)24(20)29)16-31-26(34)22-19-8-7-18(27(19)10-11-27)21(22)25(33)30-12-2-3-13-32-14-4-5-15-32;2-1-3/h6-9,18-19,21-22H,2-5,10-16H2,1H3,(H,30,33)(H,31,34);1H,(H,2,3)/t18-,19+,21-,22-;/m1./s1
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| InChIKey |
FLLAEHUGJUILNN-FKFVOXPGSA-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