General Information of the Compound
| Compound ID |
CP0529619
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| Compound Name |
N-[(3S)-1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzoyl]pyrrolidin-3-yl]acetamide
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| Structure |
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| Formula |
C28H34ClN3O6
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| Molecular Weight |
544.048
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| Canonical SMILES |
CC(=O)N[C@H]1CCN(C1)C(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1
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| InChI |
InChI=1S/C28H34ClN3O6/c1-18(33)30-21-6-9-32(15-21)27(36)24-4-3-22(34)13-26(24)37-17-23(35)16-31-10-7-28(8-11-31)14-19-12-20(29)2-5-25(19)38-28/h2-5,12-13,21,23,34-35H,6-11,14-17H2,1H3,(H,30,33)/t21-,23-/m0/s1
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| InChIKey |
DXKZFWGECAGFGG-GMAHTHKFSA-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: PT01070, C-C chemokine receptor type 1
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2