General Information of the Compound
| Compound ID |
CP0388170
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| Compound Name |
3-[(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxybutoxy]benzonitrile
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| Structure |
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| Formula |
C22H24Cl2N2O3
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| Molecular Weight |
435.351
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| Canonical SMILES |
O[C@@H](CCN1CCC(CC1)Oc1ccc(Cl)c(Cl)c1)COc1cccc(c1)C#N
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| InChI |
InChI=1S/C22H24Cl2N2O3/c23-21-5-4-20(13-22(21)24)29-18-7-10-26(11-8-18)9-6-17(27)15-28-19-3-1-2-16(12-19)14-25/h1-5,12-13,17-18,27H,6-11,15H2/t17-/m0/s1
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| InChIKey |
IKNJHFAJDYZLNM-KRWDZBQOSA-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