General Information of the Compound
| Compound ID |
CP0425138
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| Compound Name |
1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea
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| Structure |
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| Formula |
C29H34ClFN4O
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| Molecular Weight |
509.069
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| Canonical SMILES |
Fc1ccc(NC(=O)N(CCN2CCCCCC2)[C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)cc1Cl
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| InChI |
InChI=1S/C29H34ClFN4O/c30-26-18-24(8-9-27(26)31)33-28(36)35(15-14-34-12-3-1-2-4-13-34)25-10-11-29(19-23(29)17-25)22-7-5-6-21(16-22)20-32/h5-9,16,18,23,25H,1-4,10-15,17,19H2,(H,33,36)/t23?,25-,29-/m1/s1
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| InChIKey |
GHFDPFRZZCLUFP-NXRLCEILSA-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