General Information of the Compound
| Compound ID |
CP0423117
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| Compound Name |
N-[(1S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-4-[(3-methoxyphenyl)methoxy]benzamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C40H38F3N5O7
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| Molecular Weight |
757.766
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| Canonical SMILES |
OC(=O)C(F)(F)F.COc1cccc(COc2ccc(cc2)C(=O)N[C@H](C(=O)NCc2ccc(NC(N)=N)cc2)c2ccc(OCc3ccccc3)cc2)c1
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| InChI |
InChI=1S/C38H37N5O5.C2HF3O2/c1-46-34-9-5-8-28(22-34)25-48-33-20-14-30(15-21-33)36(44)43-35(37(45)41-23-26-10-16-31(17-11-26)42-38(39)40)29-12-18-32(19-13-29)47-24-27-6-3-2-4-7-27;3-2(4,5)1(6)7/h2-22,35H,23-25H2,1H3,(H,41,45)(H,43,44)(H4,39,40,42);(H,6,7)/t35-;/m0./s1
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| InChIKey |
IOWGAVFOYNZLTB-XLQCLRHOSA-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