General Information of the Compound
| Compound ID |
CP0881790
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| Compound Name |
2-{4-[(4-{N-[3-(4-{3-[N-(3-{[(1-{2-[(4-amino-5-chloro-2-methoxyphenyl)carbonyloxy]ethyl}piperidin-4-yl)methyl]carbamoyl}propyl)-2,2-dimethylpropanamido]prop-1-yn-1-yl}phenyl)prop-2-yn-1-yl]-2,2-dimethylpropanamido}butanamido)methyl]piperidin-1-yl}ethyl 4-amino-5-chloro-2-methoxybenzoate
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| Structure |
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| Formula |
C62H84Cl2N8O12
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| Molecular Weight |
1204.304
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| Canonical SMILES |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCN(CC#Cc2ccc(C#CCN(CCCC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
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| InChI |
InChI=1S/C62H84Cl2N8O12/c1-61(2,3)83-59(77)71(27-11-15-55(73)67-41-45-21-29-69(30-22-45)33-35-81-57(75)47-37-49(63)51(65)39-53(47)79-7)25-9-13-43-17-19-44(20-18-43)14-10-26-72(60(78)84-62(4,5)6)28-12-16-56(74)68-42-46-23-31-70(32-24-46)34-36-82-58(76)48-38-50(64)52(66)40-54(48)80-8/h17-20,37-40,45-46H,11-12,15-16,21-36,41-42,65-66H2,1-8H3,(H,67,73)(H,68,74)
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| InChIKey |
ODZDDUYKYLEJGZ-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