General Information of the Compound
| Compound ID |
CP0572634
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| Compound Name |
4-[3-[4-[[2-[[3-[[2-[carboxymethoxycarbonylsulfamoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-1H-indole-3-carbonyl]amino]phenyl]propyl]benzoic acid
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| Structure |
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| Formula |
C44H50N6O10S
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| Molecular Weight |
854.983
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| Canonical SMILES |
CCC(CC)N(CCN(C)S(=O)(=O)NC(=O)OCC(O)=O)Cc1cccc(c1)C(=O)Nc1[nH]c2ccccc2c1C(=O)Nc1ccc(CCCc2ccc(cc2)C(O)=O)cc1
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| InChI |
InChI=1S/C44H50N6O10S/c1-4-35(5-2)50(25-24-49(3)61(58,59)48-44(57)60-28-38(51)52)27-31-12-9-13-33(26-31)41(53)47-40-39(36-14-6-7-15-37(36)46-40)42(54)45-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,46H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,54)(H,47,53)(H,48,57)(H,51,52)(H,55,56)
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| InChIKey |
ULTIWZUXAHPKII-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