General Information of the Compound
| Compound ID |
CP0411701
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| Compound Name |
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[(5S)-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-[[(2S)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzenesulfonate
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| Structure |
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| Formula |
C48H65N9O9S3
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| Molecular Weight |
1008.303
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C48H65N9O9S3/c1-8-56(9-2)33-15-18-37-41(26-33)66-42-27-34(57(10-3)11-4)16-19-38(42)45(37)39-20-17-36(29-43(39)69(63,64)65)68(61,62)50-23-13-12-14-40(53-44(58)28-35-30-67-48(49)55(35)7)47(60)51-31(5)46(59)52-32-21-24-54(6)25-22-32/h15-20,26-27,29-32,40,49-50H,8-14,21-25,28H2,1-7H3,(H3-,51,52,53,58,59,60,63,64,65)/t31-,40-/m0/s1
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| InChIKey |
JGZCVJGERBCVAW-UDAPDHLFSA-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