General Information of the Compound
| Compound ID |
CP0404717
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| Compound Name |
1-{4-[4-(3-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}propoxy)phenyl]but-3-yn-1-yl}-1-hydroxyurea
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| Structure |
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| Formula |
C31H34F2N4O3
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| Molecular Weight |
548.634
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| Canonical SMILES |
NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
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| InChI |
InChI=1S/C31H34F2N4O3/c32-27-11-7-25(8-12-27)30(26-9-13-28(33)14-10-26)36-21-19-35(20-22-36)17-3-23-40-29-15-5-24(6-16-29)4-1-2-18-37(39)31(34)38/h5-16,30,39H,2-3,17-23H2,(H2,34,38)
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| InChIKey |
RKEGNNLTPLWIIC-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