General Information of the Compound
| Compound ID |
CP0515799
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| Compound Name |
2-{[1-(3,4-Dichloro-benzyl)-piperidin-4-ylcarbamoyl]-methylsulfanyl}-benzothiazole-6-carboxylic acid ethyl ester
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| Structure |
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| Formula |
C24H25Cl2N3O3S2
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| Molecular Weight |
538.522
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| Canonical SMILES |
CCOC(=O)c1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
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| InChI |
InChI=1S/C24H25Cl2N3O3S2/c1-2-32-23(31)16-4-6-20-21(12-16)34-24(28-20)33-14-22(30)27-17-7-9-29(10-8-17)13-15-3-5-18(25)19(26)11-15/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,27,30)
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| InChIKey |
MUBFOUDNGKIFMW-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: PT01070, C-C chemokine receptor type 1
Protein ID: PT01215, C-C chemokine receptor type 3