General Information of the Compound
| Compound ID |
CP0560015
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| Compound Name |
5-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenefluoren-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C60H77N12O9S3+
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| Molecular Weight |
1206.552
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| Canonical SMILES |
CCN(CC)c1ccc2C(=C3C=CC(C=C3c2c1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc1csc(=N)n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CCN(C)CC1
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| InChI |
InChI=1S/C60H76N12O9S3/c1-8-71(9-2)42-20-23-47-50(31-42)51-32-43(72(10-3)11-4)21-24-48(51)56(47)49-25-22-46(35-54(49)84(79,80)81)83(77,78)66-60(76)62-28-16-15-19-52(64-55(73)34-45-38-82-59(61)69(45)7)57(74)65-53(58(75)63-41-26-29-67(5)30-27-41)33-44-37-70(39-68(44)6)36-40-17-13-12-14-18-40/h12-14,17-18,20-25,31-32,35,37-39,41,52-53,61H,8-11,15-16,19,26-30,33-34,36H2,1-7H3,(H4-2,62,63,64,65,66,73,74,75,76,79,80,81)/p+1/t52-,53-/m0/s1
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| InChIKey |
KEOUZBKPWBFEBX-BNLBYEDMSA-O
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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