General Information of the Compound
| Compound ID |
CP0580149
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| Compound Name |
4-[2-[4-[[3-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-(2-methoxyethoxy)pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
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| Structure |
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| Formula |
C44H53N5O9
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| Molecular Weight |
795.934
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| Canonical SMILES |
CCC(CC)N(CCN(C)C(=O)CCC(O)=O)Cc1cccc(c1)C(=O)Nc1ccc(OCCOC)nc1C(=O)Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1
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| InChI |
InChI=1S/C44H53N5O9/c1-5-36(6-2)49(25-24-48(3)39(50)22-23-40(51)52)29-32-8-7-9-34(28-32)42(53)46-37-20-21-38(58-27-26-57-4)47-41(37)43(54)45-35-18-14-31(15-19-35)11-10-30-12-16-33(17-13-30)44(55)56/h7-9,12-21,28,36H,5-6,10-11,22-27,29H2,1-4H3,(H,45,54)(H,46,53)(H,51,52)(H,55,56)
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| InChIKey |
XYNDFPZFVBSKEP-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