General Information of the Compound
| Compound ID |
CP0436306
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| Compound Name |
ethyl 3-[[benzyl-[2-oxo-2-[(2S)-2-(3-phenylprop-2-ynylcarbamoyl)pyrrolidin-1-yl]ethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
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| Structure |
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| Formula |
C49H48F2N8O6
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| Molecular Weight |
882.969
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccccc1)Cc1ccccc1
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| InChI |
InChI=1S/C49H48F2N8O6/c1-3-52-48(64)54-36-24-22-35(23-25-36)44-42(59-46(62)38(47(63)65-4-2)30-57(49(59)55-44)29-37-39(50)19-11-20-40(37)51)31-56(28-34-16-9-6-10-17-34)32-43(60)58-27-13-21-41(58)45(61)53-26-12-18-33-14-7-5-8-15-33/h5-11,14-17,19-20,22-25,30,41H,3-4,13,21,26-29,31-32H2,1-2H3,(H,53,61)(H2,52,54,64)/t41-/m0/s1
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| InChIKey |
IKEAVPOSFXXQHI-RWYGWLOXSA-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