General Information of the Compound
| Compound ID |
CP0427987
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| Compound Name |
ethyl 3-[[benzyl-[2-[[6-[3-[3-[3-[6-[[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]hexanoylamino]prop-1-ynyl]phenyl]prop-2-ynylamino]-6-oxohexyl]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 |
C94H98F4N16O12
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| Molecular Weight |
1719.91
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| Canonical SMILES |
CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CCCCCNC(=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/C94H98F4N16O12/c1-5-99-91(123)105-69-44-40-67(41-45-69)85-79(113-87(119)73(89(121)125-7-3)57-111(93(113)107-85)55-71-75(95)34-22-35-76(71)96)59-109(53-65-26-13-9-14-27-65)61-83(117)103-48-19-11-17-38-81(115)101-50-24-32-63-30-21-31-64(52-63)33-25-51-102-82(116)39-18-12-20-49-104-84(118)62-110(54-66-28-15-10-16-29-66)60-80-86(68-42-46-70(47-43-68)106-92(124)100-6-2)108-94-112(56-72-77(97)36-23-37-78(72)98)58-74(88(120)114(80)94)90(122)126-8-4/h9-10,13-16,21-23,26-31,34-37,40-47,52,57-58H,5-8,11-12,17-20,38-39,48-51,53-56,59-62H2,1-4H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H2,99,105,123)(H2,100,106,124)
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| InChIKey |
LWAQPXNDCUXTJB-UHFFFAOYSA-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