General Information of the Compound
| Compound ID |
CP0553862
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| Compound Name |
2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-6-carboxylic acid
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| Structure |
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| Formula |
C25H29FN2O2S
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| Molecular Weight |
440.584
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| Canonical SMILES |
CCc1[nH]c2cc(ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1)C(O)=O
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| InChI |
InChI=1S/C25H29FN2O2S/c1-2-22-24(21-9-4-18(25(29)30)16-23(21)27-22)17-10-13-28(14-11-17)12-3-15-31-20-7-5-19(26)6-8-20/h4-9,16-17,27H,2-3,10-15H2,1H3,(H,29,30)
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| InChIKey |
YMDBLLFLWGQRTQ-UHFFFAOYSA-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: PT05277, C-C chemokine receptor type 3
Protein ID: PT01215, C-C chemokine receptor type 3