General Information of the Compound
| Compound ID |
CP0509877
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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-(3-(hydroxymethyl)piperidin-1-yl)ethyl)urea
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| Structure |
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| Formula |
C29H34ClFN4O2
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| Molecular Weight |
525.068
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| Canonical SMILES |
OCC1CCCN(CCN([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/C29H34ClFN4O2/c30-26-15-24(6-7-27(26)31)33-28(37)35(12-11-34-10-2-4-21(18-34)19-36)25-8-9-29(16-23(29)14-25)22-5-1-3-20(13-22)17-32/h1,3,5-7,13,15,21,23,25,36H,2,4,8-12,14,16,18-19H2,(H,33,37)/t21?,23?,25-,29-/m1/s1
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| InChIKey |
SMYCGWPRJSIKFL-VJIYEXNSSA-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