General Information of the Compound
| Compound ID |
CP0081970
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| Compound Name |
1-[3,5-bis(triazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
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| Structure |
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| Formula |
C27H32FN9O
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| Molecular Weight |
517.613
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| Canonical SMILES |
C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(cc(c1)-n1ccnn1)-n1ccnn1
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| InChI |
InChI=1S/C27H32FN9O/c1-20(8-12-35-11-2-3-22(19-35)15-21-4-6-23(28)7-5-21)31-27(38)32-24-16-25(36-13-9-29-33-36)18-26(17-24)37-14-10-30-34-37/h4-7,9-10,13-14,16-18,20,22H,2-3,8,11-12,15,19H2,1H3,(H2,31,32,38)/t20-,22+/m1/s1
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| InChIKey |
DGYXGFPBBALNKC-IRLDBZIGSA-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