General Information of the Compound
| Compound ID |
CP0486161
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| Compound Name |
3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)-1-((1-(methylsulfonyl)piperidin-3-yl)methyl)urea
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| Structure |
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| Formula |
C28H32ClFN4O3S
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| Molecular Weight |
559.107
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| Canonical SMILES |
CS(=O)(=O)N1CCCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)C(=O)Nc2ccc(F)c(Cl)c2)C1
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| InChI |
InChI=1S/C28H32ClFN4O3S/c1-38(36,37)33-11-3-5-20(17-33)18-34(27(35)32-23-7-8-26(30)25(29)14-23)24-9-10-28(15-22(28)13-24)21-6-2-4-19(12-21)16-31/h2,4,6-8,12,14,20,22,24H,3,5,9-11,13,15,17-18H2,1H3,(H,32,35)/t20?,22?,24-,28-/m1/s1
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| InChIKey |
DTGDYBWBRPEFSE-FGVJQBLXSA-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