General Information of the Compound
| Compound ID |
CP0121441
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| Compound Name |
N-[(1S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-4-phenylmethoxybenzamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C39H36F3N5O6
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| Molecular Weight |
727.74
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| Canonical SMILES |
OC(=O)C(F)(F)F.NC(=N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1
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| InChI |
InChI=1S/C37H35N5O4.C2HF3O2/c38-37(39)41-31-17-11-26(12-18-31)23-40-36(44)34(29-13-19-32(20-14-29)45-24-27-7-3-1-4-8-27)42-35(43)30-15-21-33(22-16-30)46-25-28-9-5-2-6-10-28;3-2(4,5)1(6)7/h1-22,34H,23-25H2,(H,40,44)(H,42,43)(H4,38,39,41);(H,6,7)/t34-;/m0./s1
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| InChIKey |
JNRNVNFKOMYBOD-GXUZKUJRSA-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