General Information of the Compound
| Compound ID |
CP0526720
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| Compound Name |
N-[(2R)-3-[4-(2-carbamoyl-3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C25H26Cl2N4O5
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| Molecular Weight |
533.412
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| Canonical SMILES |
NC(=O)c1c(Cl)c(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3ccccc23)CC1
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| InChI |
InChI=1S/C25H26Cl2N4O5/c26-19-5-6-20(21(22(19)27)23(28)33)36-15-7-9-31(10-8-15)13-14(32)11-29-25(35)18-12-30-24(34)17-4-2-1-3-16(17)18/h1-6,12,14-15,32H,7-11,13H2,(H2,28,33)(H,29,35)(H,30,34)/t14-/m1/s1
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| InChIKey |
MHAQTEBGBYFXKL-CQSZACIVSA-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