General Information of the Compound
| Compound ID |
CP0535681
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| Compound Name |
(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
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| Structure |
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| Formula |
C21H25Cl2NO3S
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| Molecular Weight |
442.408
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| Canonical SMILES |
COc1cccc(SC[C@@H](O)CN2CCC(CC2)Oc2ccc(Cl)c(Cl)c2)c1
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| InChI |
InChI=1S/C21H25Cl2NO3S/c1-26-17-3-2-4-19(11-17)28-14-15(25)13-24-9-7-16(8-10-24)27-18-5-6-20(22)21(23)12-18/h2-6,11-12,15-16,25H,7-10,13-14H2,1H3/t15-/m0/s1
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| InChIKey |
VDFDTTRCUDMUDX-HNNXBMFYSA-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: PT01215, C-C chemokine receptor type 3
Protein ID: PT01206, Histamine H1 receptor