General Information of the Compound
| Compound ID |
CP0428711
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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-(((S)-1-(methylsulfonyl)pyrrolidin-2-yl)methyl)urea
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| Structure |
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| Formula |
C27H30ClFN4O3S
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| Molecular Weight |
545.08
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| Canonical SMILES |
CS(=O)(=O)N1CCC[C@H]1CN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1
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| InChI |
InChI=1S/C27H30ClFN4O3S/c1-37(35,36)33-11-3-6-23(33)17-32(26(34)31-21-7-8-25(29)24(28)14-21)22-9-10-27(15-20(27)13-22)19-5-2-4-18(12-19)16-30/h2,4-5,7-8,12,14,20,22-23H,3,6,9-11,13,15,17H2,1H3,(H,31,34)/t20?,22-,23+,27-/m1/s1
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| InChIKey |
SAAVPLWPBQWAFE-MQEQUMSDSA-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