General Information of the Compound
| Compound ID |
CP0850430
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| Compound Name |
(S)-2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1-(3-methylenepyrrolidin-1-yl)butane-1,4-dione bis(2,2,2-trifluoroacetate)
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| Structure |
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| Formula |
C30H32F8N4O6
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| Molecular Weight |
696.592
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| Canonical SMILES |
C=C1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H30F2N4O2.2C2HF3O2/c1-18-10-11-32(17-18)26(34)23(29)16-24(33)30-12-14-31(15-13-30)25(19-2-6-21(27)7-3-19)20-4-8-22(28)9-5-20;2*3-2(4,5)1(6)7/h2-9,23,25H,1,10-17,29H2;2*(H,6,7)/t23-;;/m0../s1
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| InChIKey |
IUGTXHQZGVFBDD-IFUPQEAVSA-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