General Information of the Compound
| Compound ID |
CP0539276
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| Compound Name |
1-[4-(2-amino-4-methyl-5-oxo-4H-imidazol-3-yl)-6-[4-[[4-[2-amino-4-(2-methylpropyl)-5-oxo-4H-imidazol-3-yl]-6-carbamimidamido-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]guanidine;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C29H34F6N20O6
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| Molecular Weight |
872.713
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)CC1N(C(N)=NC1=O)c1nc(NC(N)=N)nc(Nc2ccc(Nc3nc(NC(N)=N)nc(n3)N3C(C)C(=O)N=C3N)cc2)n1
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| InChI |
InChI=1S/C25H32N20O2.2C2HF3O2/c1-9(2)8-13-15(47)35-19(31)45(13)25-41-21(39-23(43-25)37-17(28)29)33-12-6-4-11(5-7-12)32-20-38-22(36-16(26)27)42-24(40-20)44-10(3)14(46)34-18(44)30;2*3-2(4,5)1(6)7/h4-7,9-10,13H,8H2,1-3H3,(H2,30,34,46)(H2,31,35,47)(H5,26,27,32,36,38,40,42)(H5,28,29,33,37,39,41,43);2*(H,6,7)
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| InChIKey |
TUFMSNXPFKCPHN-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