General Information of the Compound
| Compound ID |
CP0492600
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| Compound Name |
N-[(1S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C31H36F3N5O5
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| Molecular Weight |
615.653
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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(OCc2ccccc2)cc1
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| InChI |
InChI=1S/C29H35N5O3.C2HF3O2/c1-2-3-5-10-26(35)34-27(28(36)32-19-21-11-15-24(16-12-21)33-29(30)31)23-13-17-25(18-14-23)37-20-22-8-6-4-7-9-22;3-2(4,5)1(6)7/h4,6-9,11-18,27H,2-3,5,10,19-20H2,1H3,(H,32,36)(H,34,35)(H4,30,31,33);(H,6,7)/t27-;/m0./s1
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| InChIKey |
RMLDGSREBIUICI-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