General Information of the Compound
| Compound ID |
CP0555131
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| Compound Name |
methyl 4-[[12-(5-chloro-2-methoxyanilino)-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl]amino]-4-oxobutanoate
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| Structure |
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| Formula |
C21H21ClN4O4S2
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| Molecular Weight |
493.01
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| Canonical SMILES |
COC(=O)CCC(=O)Nc1nc2CCCc3sc(Nc4cc(Cl)ccc4OC)nc3-c2s1
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| InChI |
InChI=1S/C21H21ClN4O4S2/c1-29-14-7-6-11(22)10-13(14)24-21-26-18-15(31-21)5-3-4-12-19(18)32-20(23-12)25-16(27)8-9-17(28)30-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,24,26)(H,23,25,27)
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| InChIKey |
ASIIHEAHOFYKNT-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