General Information of the Compound
| Compound ID |
CP0916066
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{[5-(2-{(S)-1-[(S)-2-(methoxycarbonylamino)-3-methylbutyryl]pyrrolidin-2-yl}-1H-imidazol-5-yl)-3-methylbiphenyl-2-yl]buta-1,3-diynyl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate
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| Structure |
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| Formula |
C45H54Cl2N8O6
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| Molecular Weight |
873.883
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(C)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C45H52N8O6.2ClH/c1-27(2)38(50-44(56)58-6)42(54)52-21-13-19-36(52)40-46-25-32(48-40)17-11-12-18-33-29(5)23-31(24-34(33)30-15-9-8-10-16-30)35-26-47-41(49-35)37-20-14-22-53(37)43(55)39(28(3)4)51-45(57)59-7;;/h8-10,15-16,23-28,36-39H,13-14,19-22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);2*1H/t36-,37-,38-,39-;;/m0../s1
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| InChIKey |
HMGVMSWCIVFUHP-GDJWANQJSA-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