General Information of the Compound
| Compound ID |
CP0423092
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| Compound Name |
3-(4-aminobutylamino)-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C27H36F6N4O7
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| Molecular Weight |
642.594
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O
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| InChI |
InChI=1S/C23H34N4O3.2C2HF3O2/c24-10-2-3-11-25-20-21(23(29)22(20)28)26-12-7-15-30-19-9-6-8-18(16-19)17-27-13-4-1-5-14-27;2*3-2(4,5)1(6)7/h6,8-9,16,25-26H,1-5,7,10-15,17,24H2;2*(H,6,7)
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| InChIKey |
CWDALHMMJWHTFJ-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