General Information of the Compound
| Compound ID |
CP0459107
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| Compound Name |
N-[(2R)-3-[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C26H27ClN4O6S
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| Molecular Weight |
559.044
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| Canonical SMILES |
CS(=O)(=O)c1ccc2c(c[nH]c(=O)c2c1)C(=O)NC[C@@H](O)CN1CCC(CC1)Oc1ccc(C#N)c(Cl)c1
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| InChI |
InChI=1S/C26H27ClN4O6S/c1-38(35,36)20-4-5-21-22(11-20)25(33)30-14-23(21)26(34)29-13-17(32)15-31-8-6-18(7-9-31)37-19-3-2-16(12-28)24(27)10-19/h2-5,10-11,14,17-18,32H,6-9,13,15H2,1H3,(H,29,34)(H,30,33)/t17-/m1/s1
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| InChIKey |
MBMAQWYADJFPMU-QGZVFWFLSA-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