General Information of the Compound
| Compound ID |
CP0428621
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| Compound Name |
3-(2,6-dichloropyridin-4-yl)-1-((3R,6S)-6-(3-(((S)-3-hydroxypyrrolidin-1-yl)methyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-1-((1-(methylsulfonyl)piperidin-4-yl)methyl)urea
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| Structure |
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| Formula |
C31H41Cl2N5O4S
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| Molecular Weight |
650.673
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| Canonical SMILES |
CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(CN3CC[C@H](O)C3)c2)C(=O)Nc2cc(Cl)nc(Cl)c2)CC1
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| InChI |
InChI=1S/C31H41Cl2N5O4S/c1-43(41,42)37-11-6-21(7-12-37)19-38(30(40)34-25-15-28(32)35-29(33)16-25)26-5-9-31(17-24(31)14-26)23-4-2-3-22(13-23)18-36-10-8-27(39)20-36/h2-4,13,15-16,21,24,26-27,39H,5-12,14,17-20H2,1H3,(H,34,35,40)/t24?,26-,27+,31-/m1/s1
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| InChIKey |
HQSKPDKYNHSDCK-NXCHCBTASA-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