General Information of the Compound
| Compound ID |
CP0391870
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| Compound Name |
N-[(2R)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-methylsulfonyl-1-oxo-2H-isoquinoline-4-carboxamide
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| Structure |
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| Formula |
C26H29Cl2N3O6S
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| Molecular Weight |
582.506
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| Canonical SMILES |
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4cc(ccc34)S(C)(=O)=O)CC2)c1Cl
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| InChI |
InChI=1S/C26H29Cl2N3O6S/c1-15-22(27)5-6-23(24(15)28)37-17-7-9-31(10-8-17)14-16(32)12-29-26(34)21-13-30-25(33)20-11-18(38(2,35)36)3-4-19(20)21/h3-6,11,13,16-17,32H,7-10,12,14H2,1-2H3,(H,29,34)(H,30,33)/t16-/m1/s1
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| InChIKey |
LQCZDIMQFUOGJG-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