General Information of the Compound
| Compound ID |
CP0496746
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| Compound Name |
(S)-Piperazine-1,2,4-tricarboxylic acid 2-({2-[(3,5-bis-trifluoromethyl-benzyl)-methyl-amino]-ethyl}-methyl-amide) 4-dipentylamide 1-diphenylamide
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| Structure |
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| Formula |
C42H54F6N6O3
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| Molecular Weight |
804.921
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| Canonical SMILES |
CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C42H54F6N6O3/c1-5-7-15-21-51(22-16-8-6-2)39(56)52-25-26-53(40(57)54(35-17-11-9-12-18-35)36-19-13-10-14-20-36)37(31-52)38(55)50(4)24-23-49(3)30-32-27-33(41(43,44)45)29-34(28-32)42(46,47)48/h9-14,17-20,27-29,37H,5-8,15-16,21-26,30-31H2,1-4H3/t37-/m0/s1
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| InChIKey |
RDKQAVZIXBHKDK-QNGWXLTQSA-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