General Information of the Compound
| Compound ID |
CP0525536
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| Compound Name |
(3R,4R)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H28Cl2N2O6S
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| Molecular Weight |
555.48
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| Canonical SMILES |
CS(=O)(=O)c1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)C(O)=O)N1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C25H28Cl2N2O6S/c1-36(33,34)19-4-2-3-16(13-19)24(30)29-12-9-23(20(15-29)25(31)32)28-10-7-17(8-11-28)35-18-5-6-21(26)22(27)14-18/h2-6,13-14,17,20,23H,7-12,15H2,1H3,(H,31,32)/t20-,23-/m1/s1
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| InChIKey |
NXHYSNCNFYHMIU-NFBKMPQASA-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