General Information of the Compound
| Compound ID |
CP0498200
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| Compound Name |
3-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
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| Structure |
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| Formula |
C31H36N6O
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| Molecular Weight |
508.67
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| Canonical SMILES |
C[C@H]1CN(Cc2ccc(cc2)-c2cccnc2C(=O)N2CCC(CC2)Nc2cccc(c2)C#N)C[C@@H](C)N1
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| InChI |
InChI=1S/C31H36N6O/c1-22-19-36(20-23(2)34-22)21-24-8-10-26(11-9-24)29-7-4-14-33-30(29)31(38)37-15-12-27(13-16-37)35-28-6-3-5-25(17-28)18-32/h3-11,14,17,22-23,27,34-35H,12-13,15-16,19-21H2,1-2H3/t22-,23+
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| InChIKey |
XXPSEBVBYDPVQD-ZRZAMGCNSA-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