General Information of the Compound
| Compound ID |
CP0402813
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| Compound Name |
US9090596, 53
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| Structure |
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| Formula |
C25H29ClN4O7S
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| Molecular Weight |
565.048
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| Canonical SMILES |
CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@@H](c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O
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| InChI |
InChI=1S/C25H29ClN4O7S/c1-14-4-7-17(37-14)24(25(2)12-36-13-25)28-19-18(21(32)22(19)33)27-16-6-5-15(26)23(20(16)31)38(34,35)30-10-8-29(3)9-11-30/h4-7,24,27-28,31H,8-13H2,1-3H3/t24-/m0/s1
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| InChIKey |
ZHOSAEFOHKXJDJ-DEOSSOPVSA-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: PT01508, C-C chemokine receptor type 4
Protein ID: PT03815, C-C chemokine receptor type 6
Protein ID: PT01304, C-X-C chemokine receptor type 1
Protein ID: PT01013, C-X-C chemokine receptor type 2
Protein ID: PT03433, C-X-C chemokine receptor type 3