General Information of the Compound
| Compound ID |
CP0386687
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| Compound Name |
ethyl 3-[[benzyl-[2-[[(2S)-1-[3-[4-[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]-3-methylbutanoyl]amino]prop-1-ynyl]phenyl]prop-2-ynylamino]-3-methyl-1-oxobutan-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 |
C92H94F4N16O12
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| Molecular Weight |
1691.856
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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)C)C(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)[C@@H](NC(=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/C92H94F4N16O12/c1-9-97-89(121)101-65-41-37-63(38-42-65)81-75(111-85(117)69(87(119)123-11-3)51-109(91(111)105-81)49-67-71(93)29-19-30-72(67)94)53-107(47-61-23-15-13-16-24-61)55-77(113)103-79(57(5)6)83(115)99-45-21-27-59-33-35-60(36-34-59)28-22-46-100-84(116)80(58(7)8)104-78(114)56-108(48-62-25-17-14-18-26-62)54-76-82(64-39-43-66(44-40-64)102-90(122)98-10-2)106-92-110(50-68-73(95)31-20-32-74(68)96)52-70(86(118)112(76)92)88(120)124-12-4/h13-20,23-26,29-44,51-52,57-58,79-80H,9-12,45-50,53-56H2,1-8H3,(H,99,115)(H,100,116)(H,103,113)(H,104,114)(H2,97,101,121)(H2,98,102,122)/t79-,80-/m0/s1
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| InChIKey |
LQJKJQQCRSRRLW-LKVPSEKJSA-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