General Information of the Compound
| Compound ID |
CP0854281
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| Compound Name |
(3S,5R)-3,5-Dimethyl-piperidine-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 |
C24H38Cl2N4O3S
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| Molecular Weight |
533.566
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| Canonical SMILES |
C[C@@H]1C[C@H](C)CN(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)c3cccnc3)cc2)C1.Cl.Cl
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| InChI |
InChI=1S/C24H36N4O3S.2ClH/c1-18-12-19(2)17-28(16-18)32(30,31)27-22-9-7-20(8-10-22)13-24(3,4)26-15-23(29)21-6-5-11-25-14-21;;/h5-11,14,18-19,23,26-27,29H,12-13,15-17H2,1-4H3;2*1H/t18-,19+,23-;;/m0../s1
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| InChIKey |
MZKPNBFSRTWLAL-CIFPMGHDSA-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