General Information of the Compound
| Compound ID |
CP0435533
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| Compound Name |
7-(azetidin-1-ylsulfonyl)-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C27H30Cl2N4O6S
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| Molecular Weight |
609.532
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| Canonical SMILES |
O[C@H](CNC(=O)c1c[nH]c(=O)c2cc(ccc12)S(=O)(=O)N1CCC1)CN1CCC(CC1)Oc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C27H30Cl2N4O6S/c28-24-5-2-19(12-25(24)29)39-18-6-10-32(11-7-18)16-17(34)14-30-27(36)23-15-31-26(35)22-13-20(3-4-21(22)23)40(37,38)33-8-1-9-33/h2-5,12-13,15,17-18,34H,1,6-11,14,16H2,(H,30,36)(H,31,35)/t17-/m1/s1
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| InChIKey |
NZFSPDVTABQASR-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