General Information of the Compound
| Compound ID |
CP0449136
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| Compound Name |
ethyl 3-[[benzyl-[2-[[2-[[(2S)-1-[3-[2-[3-[[(2S)-2-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]propanoyl]amino]prop-1-ynyl]phenyl]prop-2-ynylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-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 |
C87H85F4N17O11
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| Molecular Weight |
1620.737
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc1ccccc1C#CCNC(=O)[C@H](C)NC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
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| InChI |
InChI=1S/C87H85F4N17O11/c1-6-92-84(117)99-63-37-33-61(34-38-63)78-72(107-77(112)41-44-105(86(107)101-78)48-65-68(88)29-17-30-69(65)89)51-104(47-58-23-13-10-14-24-58)54-76(111)98-56(5)81(114)95-43-20-28-60-26-16-15-25-59(60)27-19-42-94-80(113)55(4)97-74(109)45-96-75(110)53-103(46-57-21-11-9-12-22-57)52-73-79(62-35-39-64(40-36-62)100-85(118)93-7-2)102-87-106(49-66-70(90)31-18-32-71(66)91)50-67(82(115)108(73)87)83(116)119-8-3/h9-18,21-26,29-41,44,50,55-56H,6-8,42-43,45-49,51-54H2,1-5H3,(H,94,113)(H,95,114)(H,96,110)(H,97,109)(H,98,111)(H2,92,99,117)(H2,93,100,118)/t55-,56-/m0/s1
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| InChIKey |
YRCCZOPHUQHRKI-ATMVKLMESA-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