General Information of the Compound
| Compound ID |
CP0136071
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| Compound Name |
1-(5-acetyl-4-methyl-thiazol-2-yl)-3-{(3S,4S)-4-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl}-urea
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| Structure |
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| Formula |
C24H31FN4O4S2
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| Molecular Weight |
522.668
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| Canonical SMILES |
CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
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| InChI |
InChI=1S/C24H31FN4O4S2/c1-15-22(16(2)30)34-24(26-15)28-23(31)27-21-14-35(32,33)13-19(21)12-29-9-3-4-18(11-29)10-17-5-7-20(25)8-6-17/h5-8,18-19,21H,3-4,9-14H2,1-2H3,(H2,26,27,28,31)/t18-,19+,21+/m0/s1
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| InChIKey |
IRBQOVMCXICGDZ-QKNQBKEWSA-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