General Information of the Compound
| Compound ID |
CP0404435
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| Compound Name |
1-(4-isothiocyanatophenyl)-3-[3-(6-pyrrolidin-1-ylpyridin-2-yl)phenyl]urea
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| Structure |
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| Formula |
C23H21N5OS
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| Molecular Weight |
415.522
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| Canonical SMILES |
O=C(Nc1ccc(cc1)N=C=S)Nc1cccc(c1)-c1cccc(n1)N1CCCC1
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| InChI |
InChI=1S/C23H21N5OS/c29-23(25-19-11-9-18(10-12-19)24-16-30)26-20-6-3-5-17(15-20)21-7-4-8-22(27-21)28-13-1-2-14-28/h3-12,15H,1-2,13-14H2,(H2,25,26,29)
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| InChIKey |
UPBABYTUWFYDNC-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