General Information of the Compound
| Compound ID |
CP0399078
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| Compound Name |
[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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 |
C43H47F3N4O6
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| Molecular Weight |
772.865
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| Canonical SMILES |
OC(=O)C(F)(F)F.N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C41H46N4O4.C2HF3O2/c42-36(40(48)44-28-35(30-15-4-1-5-16-30)31-17-6-2-7-18-31)23-12-13-26-43-41(49)37-27-33-21-10-11-22-34(33)29-45(37)39(47)25-14-24-38(46)32-19-8-3-9-20-32;3-2(4,5)1(6)7/h1-11,15-22,35-37H,12-14,23-29,42H2,(H,43,49)(H,44,48);(H,6,7)/t36-,37-;/m0./s1
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| InChIKey |
BQJJOTPBYNMDQV-GVGVJZOBSA-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