General Information of the Compound
| Compound ID |
CP0437115
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| Compound Name |
1-((3R,6S)-6-(3-(aminomethyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-3-(2,6-dichloropyridin-4-yl)-1-((1-(methylsulfonyl)piperidin-4-yl)methyl)urea
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| Structure |
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| Formula |
C27H35Cl2N5O3S
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| Molecular Weight |
580.582
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| Canonical SMILES |
CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(CN)c2)C(=O)Nc2cc(Cl)nc(Cl)c2)CC1
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| InChI |
InChI=1S/C27H35Cl2N5O3S/c1-38(36,37)33-9-6-18(7-10-33)17-34(26(35)31-22-13-24(28)32-25(29)14-22)23-5-8-27(15-21(27)12-23)20-4-2-3-19(11-20)16-30/h2-4,11,13-14,18,21,23H,5-10,12,15-17,30H2,1H3,(H,31,32,35)/t21?,23-,27-/m1/s1
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| InChIKey |
VRMXJGPMLLTDHM-OHUWNVLKSA-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