General Information of the Compound
| Compound ID |
CP0436305
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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]-3-methylbutanoyl]amino]prop-1-ynyl]phenyl]prop-2-ynylamino]-3-methyl-1-oxobutan-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 |
C91H93F4N17O11
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| Molecular Weight |
1676.845
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)N[C@@H](C(C)C)C(=O)NCC#Cc1ccccc1C#CCNC(=O)[C@@H](NC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)C(C)C)Cc1ccccc1
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| InChI |
InChI=1S/C91H93F4N17O11/c1-8-96-88(121)101-65-39-35-63(36-40-65)82-74(111-79(116)43-46-109(90(111)105-82)50-67-70(92)31-19-32-71(67)93)53-108(49-60-25-15-12-16-26-60)56-78(115)104-81(58(6)7)85(118)99-45-22-30-62-28-18-17-27-61(62)29-21-44-98-84(117)80(57(4)5)103-76(113)47-100-77(114)55-107(48-59-23-13-11-14-24-59)54-75-83(64-37-41-66(42-38-64)102-89(122)97-9-2)106-91-110(51-68-72(94)33-20-34-73(68)95)52-69(86(119)112(75)91)87(120)123-10-3/h11-20,23-28,31-43,46,52,57-58,80-81H,8-10,44-45,47-51,53-56H2,1-7H3,(H,98,117)(H,99,118)(H,100,114)(H,103,113)(H,104,115)(H2,96,101,121)(H2,97,102,122)/t80-,81-/m0/s1
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| InChIKey |
ROOOYOJNNFQFNG-GINFBWCLSA-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