General Information of the Compound
| Compound ID |
CP0436304
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| Compound Name |
ethyl 3-[[benzyl-[2-[[2-[(2S)-2-[3-[2-[3-[[(2S)-1-[2-[[2-[benzyl-[[8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidin-3-yl]methyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]prop-1-ynyl]phenyl]prop-2-ynylcarbamoyl]pyrrolidin-1-yl]-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 |
C93H92F4N18O12
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| Molecular Weight |
1729.865
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccccc1C#CCNC(=O)[C@@H]1CCCN1C(=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/C93H92F4N18O12/c1-4-98-90(125)104-66-39-35-64(36-40-66)84-77(114-81(118)43-48-110(92(114)106-84)53-68-71(94)29-15-30-72(68)95)56-108(51-60-21-9-7-10-22-60)58-79(116)102-49-82(119)112-46-19-33-75(112)86(121)100-44-17-27-62-25-13-14-26-63(62)28-18-45-101-87(122)76-34-20-47-113(76)83(120)50-103-80(117)59-109(52-61-23-11-8-12-24-61)57-78-85(65-37-41-67(42-38-65)105-91(126)99-5-2)107-93-111(54-69-73(96)31-16-32-74(69)97)55-70(88(123)115(78)93)89(124)127-6-3/h7-16,21-26,29-32,35-43,48,55,75-76H,4-6,19-20,33-34,44-47,49-54,56-59H2,1-3H3,(H,100,121)(H,101,122)(H,102,116)(H,103,117)(H2,98,104,125)(H2,99,105,126)/t75-,76-/m0/s1
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| InChIKey |
HQQMURRUPQFHPZ-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