General Information of the Compound
| Compound ID |
CP0454728
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| Compound Name |
3-{1-[4-(6-Methanesulfonyl-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-butyl]-piperidin-4-yl}-3H-benzooxazol-2-one
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| Structure |
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| Formula |
C24H27N3O7S2
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| Molecular Weight |
533.628
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| Canonical SMILES |
CS(=O)(=O)c1ccc2C(=O)N(CCCCN3CCC(CC3)n3c4ccccc4oc3=O)S(=O)(=O)c2c1
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| InChI |
InChI=1S/C24H27N3O7S2/c1-35(30,31)18-8-9-19-22(16-18)36(32,33)26(23(19)28)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)34-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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| InChIKey |
PKNHRPIRHMNNHQ-UHFFFAOYSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor