General Information of the Compound
| Compound ID |
CP0162721
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| Compound Name |
N-[(1S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C32H35F6N5O5
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| Molecular Weight |
683.65
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| Canonical SMILES |
OC(=O)C(F)(F)F.CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(N)=N)cc1)c1ccc(OCc2ccc(cc2)C(F)(F)F)cc1
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| InChI |
InChI=1S/C30H34F3N5O3.C2HF3O2/c1-2-3-4-5-26(39)38-27(28(40)36-18-20-8-14-24(15-9-20)37-29(34)35)22-10-16-25(17-11-22)41-19-21-6-12-23(13-7-21)30(31,32)33;3-2(4,5)1(6)7/h6-17,27H,2-5,18-19H2,1H3,(H,36,40)(H,38,39)(H4,34,35,37);(H,6,7)/t27-;/m0./s1
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| InChIKey |
YVVFRNAKGDTZMK-YCBFMBTMSA-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