General Information of the Compound
| Compound ID |
CP0414796
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| Compound Name |
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C25H27ClFN3O4
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| Molecular Weight |
487.959
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| Canonical SMILES |
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1
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| InChI |
InChI=1S/C25H27ClFN3O4/c1-15-10-16(26)2-5-23(15)34-19-6-8-30(9-7-19)14-18(31)12-28-25(33)22-13-29-24(32)21-11-17(27)3-4-20(21)22/h2-5,10-11,13,18-19,31H,6-9,12,14H2,1H3,(H,28,33)(H,29,32)/t18-/m1/s1
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| InChIKey |
IKBGPCPPFWCFRO-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