General Information of the Compound
| Compound ID |
CP0414787
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| Compound Name |
4-[(2S)-3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]benzonitrile
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| Structure |
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| Formula |
C22H25Cl2N3O2
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| Molecular Weight |
434.367
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| Canonical SMILES |
O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc1ccc(cc1)C#N
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| InChI |
InChI=1S/C22H25Cl2N3O2/c23-21-6-3-17(11-22(21)24)14-27-9-7-18(8-10-27)26-13-19(28)15-29-20-4-1-16(12-25)2-5-20/h1-6,11,18-19,26,28H,7-10,13-15H2/t19-/m0/s1
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| InChIKey |
KOACYGPEOVSJCA-IBGZPJMESA-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