General Information of the Compound
| Compound ID |
CP0435798
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| Compound Name |
ethyl 3-[[benzyl-[2-[[1-[2-[4-[[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]methyl]triazol-1-yl]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]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 |
C78H78F4N20O10
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| Molecular Weight |
1531.604
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCc1cn(CCn2cc(CNC(=O)CN(Cc3c(nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)-c3ccc(NC(=O)NCC)cc3)Cc3ccccc3)nn2)nn1)Cc1ccccc1
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| InChI |
InChI=1S/C78H78F4N20O10/c1-5-83-75(109)87-53-29-25-51(26-30-53)69-65(101-71(105)59(73(107)111-7-3)43-97(77(101)89-69)41-57-61(79)21-15-22-62(57)80)45-95(37-49-17-11-9-12-18-49)47-67(103)85-35-55-39-99(93-91-55)33-34-100-40-56(92-94-100)36-86-68(104)48-96(38-50-19-13-10-14-20-50)46-66-70(52-27-31-54(32-28-52)88-76(110)84-6-2)90-78-98(42-58-63(81)23-16-24-64(58)82)44-60(72(106)102(66)78)74(108)112-8-4/h9-32,39-40,43-44H,5-8,33-38,41-42,45-48H2,1-4H3,(H,85,103)(H,86,104)(H2,83,87,109)(H2,84,88,110)
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| InChIKey |
OVRGIYJIPIGUFW-UHFFFAOYSA-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