General Information of the Compound
| Compound ID |
CP0427256
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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-(2-(((S)-1-hydroxypropan-2-yl)(isopropyl)amino)ethyl)urea
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| Structure |
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| Formula |
C29H36ClFN4O2
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| Molecular Weight |
527.084
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| Canonical SMILES |
CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)CO
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| InChI |
InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20-,23?,25+,29+/m0/s1
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| InChIKey |
NVOIKGFSSQURNJ-RTHBQKHKSA-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