General Information of the Compound
| Compound ID |
CP0414814
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| Compound Name |
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(2-hydroxyethylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C26H30Cl2N4O7S
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| Molecular Weight |
613.52
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| Canonical SMILES |
OCCNS(=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/C26H30Cl2N4O7S/c27-23-4-1-18(11-24(23)28)39-17-5-8-32(9-6-17)15-16(34)13-29-26(36)22-14-30-25(35)21-12-19(2-3-20(21)22)40(37,38)31-7-10-33/h1-4,11-12,14,16-17,31,33-34H,5-10,13,15H2,(H,29,36)(H,30,35)/t16-/m1/s1
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| InChIKey |
YEGSREZTMOWGTG-MRXNPFEDSA-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