General Information of the Compound
| Compound ID |
CP0525780
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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-((R)-2-(hydroxymethyl)pyrrolidin-1-yl)ethyl)urea
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| Structure |
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| Formula |
C28H32ClFN4O2
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| Molecular Weight |
511.041
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| Canonical SMILES |
OC[C@H]1CCCN1CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1
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| InChI |
InChI=1S/C28H32ClFN4O2/c29-25-15-22(6-7-26(25)30)32-27(36)34(12-11-33-10-2-5-24(33)18-35)23-8-9-28(16-21(28)14-23)20-4-1-3-19(13-20)17-31/h1,3-4,6-7,13,15,21,23-24,35H,2,5,8-12,14,16,18H2,(H,32,36)/t21?,23-,24-,28-/m1/s1
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| InChIKey |
ZITAAGHESDRMMV-QOGPKIFWSA-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