General Information of the Compound
| Compound ID |
CP0488684
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| Compound Name |
N-[(2R)-3-[4-(4-cyanophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C25H26N4O4
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| Molecular Weight |
446.507
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| Canonical SMILES |
O[C@H](CNC(=O)c1c[nH]c(=O)c2ccccc12)CN1CCC(CC1)Oc1ccc(cc1)C#N
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| InChI |
InChI=1S/C25H26N4O4/c26-13-17-5-7-19(8-6-17)33-20-9-11-29(12-10-20)16-18(30)14-27-25(32)23-15-28-24(31)22-4-2-1-3-21(22)23/h1-8,15,18,20,30H,9-12,14,16H2,(H,27,32)(H,28,31)/t18-/m1/s1
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| InChIKey |
KLPJSXVRXSMWBK-GOSISDBHSA-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