General Information of the Compound
| Compound ID |
CP0487740
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| Compound Name |
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C28H32Cl2N4O7S
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| Molecular Weight |
639.558
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| Canonical SMILES |
CC1(O)CN(C1)S(=O)(=O)c1ccc2c(c[nH]c(=O)c2c1)C(=O)NC[C@@H](O)CN1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C28H32Cl2N4O7S/c1-28(38)15-34(16-28)42(39,40)20-3-4-21-22(11-20)26(36)32-13-23(21)27(37)31-12-17(35)14-33-8-6-18(7-9-33)41-19-2-5-24(29)25(30)10-19/h2-5,10-11,13,17-18,35,38H,6-9,12,14-16H2,1H3,(H,31,37)(H,32,36)/t17-/m1/s1
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| InChIKey |
QQODNMGQNZBOAF-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2