General Information of the Compound
| Compound ID |
CP0055909
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| Compound Name |
8-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine(isoclothiapine)
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| Structure |
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| Formula |
C18H18ClN3S
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| Molecular Weight |
343.883
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| Canonical SMILES |
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Sc2ccccc12
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| InChI |
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12H,8-11H2,1H3
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| InChIKey |
KPQVFXHERXUYEX-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