General Information of the Compound
| Compound ID |
CP0077179
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| Compound Name |
9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
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| Structure |
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| Formula |
C24H26ClN5OS
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| Molecular Weight |
468.026
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| Canonical SMILES |
COc1ccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)cc1CCCN(C)C
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| InChI |
InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
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| InChIKey |
ABXJJVJJEAFTLI-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