General Information of the Compound
| Compound ID |
CP0894566
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| Compound Name |
(5R*)-N5-(2-(Benzo[d][1,3]dioxol-5-yl)ethyl)-(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 |
C29H39N3O6
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| Molecular Weight |
525.646
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| Canonical SMILES |
O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCc2ccc3c(c2)OCO3)[C@@H]2C=C[C@H]1C21CC1.O=CO
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| InChI |
InChI=1S/C28H37N3O4.CH2O2/c32-26(29-12-1-2-14-31-15-3-4-16-31)24-20-6-7-21(28(20)10-11-28)25(24)27(33)30-13-9-19-5-8-22-23(17-19)35-18-34-22;2-1-3/h5-8,17,20-21,24-25H,1-4,9-16,18H2,(H,29,32)(H,30,33);1H,(H,2,3)/t20-,21+,24-,25-;/m1./s1
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| InChIKey |
ZKYCZCCUOPLKHV-OIJWZCBCSA-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