General Information of the Compound
| Compound ID |
CP0380721
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| Compound Name |
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
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| Structure |
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| Formula |
C28H36ClN3O5
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| Molecular Weight |
530.065
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| Canonical SMILES |
CN(C)[C@@H]1CCN(C1)C(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1
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| InChI |
InChI=1S/C28H36ClN3O5/c1-30(2)21-7-10-32(16-21)27(35)24-5-4-22(33)14-26(24)36-18-23(34)17-31-11-8-28(9-12-31)15-19-13-20(29)3-6-25(19)37-28/h3-6,13-14,21,23,33-34H,7-12,15-18H2,1-2H3/t21-,23+/m1/s1
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| InChIKey |
QRISUYWARARGGC-GGAORHGYSA-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