General Information of the Compound
| Compound ID |
CP0569613
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| Compound Name |
4-[3-[4-[[2-[[3-[[2-[[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-methylamino]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 |
C48H54N8O8S
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| Molecular Weight |
903.075
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| Canonical SMILES |
CCC(CC)N(CCN(C)C(=O)CNS(=O)(=O)c1c[nH]c(c1)C(N)=O)Cc1cccc(c1)C(=O)Nc1[nH]c2ccccc2c1C(=O)Nc1ccc(CCCc2ccc(cc2)C(O)=O)cc1
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| InChI |
InChI=1S/C48H54N8O8S/c1-4-37(5-2)56(25-24-55(3)42(57)29-51-65(63,64)38-27-41(44(49)58)50-28-38)30-33-12-9-13-35(26-33)46(59)54-45-43(39-14-6-7-15-40(39)53-45)47(60)52-36-22-18-32(19-23-36)11-8-10-31-16-20-34(21-17-31)48(61)62/h6-7,9,12-23,26-28,37,50-51,53H,4-5,8,10-11,24-25,29-30H2,1-3H3,(H2,49,58)(H,52,60)(H,54,59)(H,61,62)
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| InChIKey |
SRXUZCQHSQXBAD-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