General Information of the Compound
| Compound ID |
CP0174576
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| Compound Name |
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-[[3-[hydroxy(diphenyl)methyl]-1,2,4-triazol-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
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| Structure |
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| Formula |
C42H46N6O4
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| Molecular Weight |
698.868
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)C(O)(c3ccccc3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C42H46N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1-18,29,32,38,43,49-50,52H,19-28H2,(H,45,51)/t38-/m0/s1
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| InChIKey |
HCEFKOKLPKFQMI-LHEWISCISA-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