General Information of the Compound
| Compound ID |
CP0427978
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| Compound Name |
ethyl 3-[[benzyl-[2-[(2S)-2-[3-[4-[3-[[(2S)-1-[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-6-ethoxycarbonyl-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]prop-1-ynyl]phenyl]prop-2-ynylcarbamoyl]pyrrolidin-1-yl]-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 |
C92H90F4N16O12
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| Molecular Weight |
1687.824
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)[C@@H]1CCCN1C(=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/C92H90F4N16O12/c1-5-97-89(121)101-65-41-37-63(38-42-65)81-77(111-85(117)69(87(119)123-7-3)53-107(91(111)103-81)51-67-71(93)27-15-28-72(67)94)55-105(49-61-21-11-9-12-22-61)57-79(113)109-47-19-31-75(109)83(115)99-45-17-25-59-33-35-60(36-34-59)26-18-46-100-84(116)76-32-20-48-110(76)80(114)58-106(50-62-23-13-10-14-24-62)56-78-82(64-39-43-66(44-40-64)102-90(122)98-6-2)104-92-108(52-68-73(95)29-16-30-74(68)96)54-70(86(118)112(78)92)88(120)124-8-4/h9-16,21-24,27-30,33-44,53-54,75-76H,5-8,19-20,31-32,45-52,55-58H2,1-4H3,(H,99,115)(H,100,116)(H2,97,101,121)(H2,98,102,122)/t75-,76-/m0/s1
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| InChIKey |
AYSNZGNKUTWZLL-KAUZTFBMSA-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