General Information of the Compound
| Compound ID |
CP0136068
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| Compound Name |
1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(ethylcarbamoyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C28H39FN6O3S
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| Molecular Weight |
558.724
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| Canonical SMILES |
CCNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
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| InChI |
InChI=1S/C28H39FN6O3S/c1-4-30-28(38)35-13-11-22(16-34-12-5-6-21(15-34)14-20-7-9-23(29)10-8-20)24(17-35)32-26(37)33-27-31-18(2)25(39-27)19(3)36/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H,30,38)(H2,31,32,33,37)/t21-,22-,24+/m0/s1
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| InChIKey |
PBDIBHOSSWBUEA-WPFOTENUSA-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