General Information of the Compound
| Compound ID |
CP0921819
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| Compound Name |
4-Methyl-piperazine-1-sulfonic acid {4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-2-methyl-propyl]-phenyl}-amide dihydrochloride
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| Structure |
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| Formula |
C22H35Cl2N5O3S
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| Molecular Weight |
520.527
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| Canonical SMILES |
CN1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)CC1.Cl.Cl
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| InChI |
InChI=1S/C22H33N5O3S.2ClH/c1-22(2,24-17-21(28)19-5-4-10-23-16-19)15-18-6-8-20(9-7-18)25-31(29,30)27-13-11-26(3)12-14-27;;/h4-10,16,21,24-25,28H,11-15,17H2,1-3H3;2*1H/t21-;;/m0../s1
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| InChIKey |
CTJRZGFOHFGLKN-FGJQBABTSA-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