General Information of the Compound
| Compound ID |
CP0391122
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| Compound Name |
[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]azanium;2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C42H45F3N4O6
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| Molecular Weight |
758.838
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| Canonical SMILES |
OC(=O)C(F)(F)F.N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C40H44N4O4.C2HF3O2/c41-35(39(47)43-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)22-12-13-25-42-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31;3-2(4,5)1(6)7/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,48)(H,43,47);(H,6,7)/t35-,36-;/m0./s1
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| InChIKey |
FIZFCOARKPHJMU-AIHXPYQNSA-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