General Information of the Compound
| Compound ID |
CP0169732
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| Compound Name |
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
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| Structure |
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| Formula |
C25H34F3N5O3S
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| Molecular Weight |
541.64
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| Canonical SMILES |
CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(C)(=O)=O)C1)N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O
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| InChI |
InChI=1S/C25H34F3N5O3S/c1-15(2)32(3)18-6-8-22(16(11-18)13-37(4,35)36)33-10-9-21(24(33)34)31-23-19-12-17(25(26,27)28)5-7-20(19)29-14-30-23/h5,7,12,14-16,18,21-22H,6,8-11,13H2,1-4H3,(H,29,30,31)/t16-,18+,21-,22-/m0/s1
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| InChIKey |
CJGHKRWUTQLMOP-REIYTJMXSA-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