General Information of the Compound
| Compound ID |
CP0522627
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| Compound Name |
3-{1-[4-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-butyl]-piperidin-4-yl}-5,6,7,8-tetrahydro-3H-naphtho[2,3-d]oxazol-2-one
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| Structure |
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| Formula |
C27H31N3O5S
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| Molecular Weight |
509.628
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| Canonical SMILES |
O=C1N(CCCCN2CCC(CC2)n2c3cc4CCCCc4cc3oc2=O)S(=O)(=O)c2ccccc12
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| InChI |
InChI=1S/C27H31N3O5S/c31-26-22-9-3-4-10-25(22)36(33,34)29(26)14-6-5-13-28-15-11-21(12-16-28)30-23-17-19-7-1-2-8-20(19)18-24(23)35-27(30)32/h3-4,9-10,17-18,21H,1-2,5-8,11-16H2
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| InChIKey |
MMSKDIBKZJETID-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