General Information of the Compound
| Compound ID |
CP0445742
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| Compound Name |
1-(4-(5-acetylthiophen-2-yl)cyclohex-3-enyl)-3-(3-chloro-4-fluorophenyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
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| Structure |
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| Formula |
C25H29ClFN3O2S
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| Molecular Weight |
490.044
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| Canonical SMILES |
CC(=O)c1ccc(s1)C1=CCC(CC1)N(CCN1CCCC1)C(=O)Nc1ccc(F)c(Cl)c1
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| InChI |
InChI=1S/C25H29ClFN3O2S/c1-17(31)23-10-11-24(33-23)18-4-7-20(8-5-18)30(15-14-29-12-2-3-13-29)25(32)28-19-6-9-22(27)21(26)16-19/h4,6,9-11,16,20H,2-3,5,7-8,12-15H2,1H3,(H,28,32)
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| InChIKey |
JPJRQKREDRIUHQ-UHFFFAOYSA-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