General Information of the Compound
| Compound ID |
CP0457156
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| Compound Name |
5-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C65H82N11O9S3+3
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| Molecular Weight |
1257.64
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C65H79N11O9S3.3C2HF3O2/c1-7-75(8-2)48-24-27-53-58(36-48)85-59-37-49(76(9-3)10-4)25-28-54(59)62(53)55-29-26-52(39-60(55)88(82,83)84)87(80,81)67-32-18-17-23-56(69-61(77)38-51-43-86-65(66)72(51)6)63(78)70-57(35-50-42-74(44-71(50)5)41-46-21-15-12-16-22-46)64(79)68-47-30-33-73(34-31-47)40-45-19-13-11-14-20-45;3*3-2(4,5)1(6)7/h11-16,19-22,24-29,36-37,39,42-44,47,56-57,66-67H,7-10,17-18,23,30-35,38,40-41H2,1-6H3,(H2-2,68,69,70,77,78,79,82,83,84);3*(H,6,7)/t56-,57-;;;/m0.../s1
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| InChIKey |
AHTOMUMOXQTHCH-NARBMPSYSA-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