General Information of the Compound
| Compound ID |
CP0848744
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| Compound Name |
(5R*)-N5-(3-Chloro-4-methoxyphenyl-methyl)-(6R*)-N6-(4-pyrrolidino-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 |
C28H38ClN3O5
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| Molecular Weight |
532.081
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| Canonical SMILES |
COc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1Cl.O=CO
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| InChI |
InChI=1S/C27H36ClN3O3.CH2O2/c1-34-22-9-6-18(16-21(22)28)17-30-26(33)24-20-8-7-19(27(20)10-11-27)23(24)25(32)29-12-2-3-13-31-14-4-5-15-31;2-1-3/h6-9,16,19-20,23-24H,2-5,10-15,17H2,1H3,(H,29,32)(H,30,33);1H,(H,2,3)/t19-,20+,23-,24-;/m1./s1
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| InChIKey |
JTSPZWIQVWGFNU-ZBIVHNQWSA-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