General Information of the Compound
| Compound ID |
CP0424287
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| Compound Name |
N-[13-(5-chloro-2-methoxyanilino)-3,12-dithia-5,14-diazatricyclo[9.3.0.02,6]tetradeca-1(11),2(6),4,13-tetraen-4-yl]-2,2-dimethylpropanamide
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| Structure |
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| Formula |
C22H25ClN4O2S2
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| Molecular Weight |
477.055
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| Canonical SMILES |
COc1ccc(Cl)cc1Nc1nc-2c(CCCCc3nc(NC(=O)C(C)(C)C)sc-23)s1
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| InChI |
InChI=1S/C22H25ClN4O2S2/c1-22(2,3)19(28)27-21-24-13-7-5-6-8-16-17(18(13)31-21)26-20(30-16)25-14-11-12(23)9-10-15(14)29-4/h9-11H,5-8H2,1-4H3,(H,25,26)(H,24,27,28)
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| InChIKey |
ONDHZRZXNAFFAF-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