General Information of the Compound
| Compound ID |
CP0572460
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| Compound Name |
N-[(1R,2R,3S)-3-butyl-2-[(diaminomethylideneamino)methyl]-5-(methylaminomethyl)-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide;2,2,2-trifluoroacetic acid
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| Formula |
C29H34ClF7N6O6
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| Molecular Weight |
731.066
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCCC[C@H]1[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccc(CNC)cc12
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| InChI |
InChI=1S/C25H32ClFN6O2.2C2HF3O2/c1-3-4-5-16-18-10-14(12-30-2)6-8-17(18)22(19(16)13-31-25(28)29)33-24(35)23(34)32-15-7-9-20(26)21(27)11-15;2*3-2(4,5)1(6)7/h6-11,16,19,22,30H,3-5,12-13H2,1-2H3,(H,32,34)(H,33,35)(H4,28,29,31);2*(H,6,7)/t16-,19+,22+;;/m1../s1
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| InChIKey |
VUYXTQNLLUNQBW-MAWPBPKCSA-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