General Information of the Compound
| Compound ID |
CP0490634
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| Compound Name |
methyl 4-[[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]amino]-4-oxobutanoate
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| Structure |
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| Formula |
C22H23ClN4O4S2
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| Molecular Weight |
507.037
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| Canonical SMILES |
COC(=O)CCC(=O)Nc1nc2CCCCc3sc(Nc4cc(Cl)ccc4OC)nc3-c2s1
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| InChI |
InChI=1S/C22H23ClN4O4S2/c1-30-15-8-7-12(23)11-14(15)25-22-27-19-16(32-22)6-4-3-5-13-20(19)33-21(24-13)26-17(28)9-10-18(29)31-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,25,27)(H,24,26,28)
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| InChIKey |
GKRZWRRCAWPNAM-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