General Information of the Compound
| Compound ID |
CP0490571
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| Compound Name |
ethyl 3-[[benzyl-[2-[[(2S)-1-[3-[3-[3-[[(2S)-2-[[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]propanoyl]amino]prop-1-ynyl]phenyl]prop-2-ynylamino]-1-oxopropan-2-yl]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 |
C88H86F4N16O12
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| Molecular Weight |
1635.748
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc1cccc(c1)C#CCNC(=O)[C@H](C)NC(=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/C88H86F4N16O12/c1-7-93-85(117)99-63-38-34-61(35-39-63)77-73(107-81(113)67(83(115)119-9-3)49-105(87(107)101-77)47-65-69(89)30-18-31-70(65)90)51-103(45-59-22-13-11-14-23-59)53-75(109)97-55(5)79(111)95-42-20-28-57-26-17-27-58(44-57)29-21-43-96-80(112)56(6)98-76(110)54-104(46-60-24-15-12-16-25-60)52-74-78(62-36-40-64(41-37-62)100-86(118)94-8-2)102-88-106(48-66-71(91)32-19-33-72(66)92)50-68(82(114)108(74)88)84(116)120-10-4/h11-19,22-27,30-41,44,49-50,55-56H,7-10,42-43,45-48,51-54H2,1-6H3,(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H2,93,99,117)(H2,94,100,118)/t55-,56-/m0/s1
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| InChIKey |
ABRSXEGOPVFFGV-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