General Information of the Compound
| Compound ID |
CP0211764
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| Compound Name |
US8551978, I-16
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| Structure |
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| Formula |
C46H54N6O8
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| Molecular Weight |
818.972
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| Canonical SMILES |
COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C46H54N6O8/c1-51(44(57)23-27-52-25-21-33(22-26-52)60-46(58)49-37-13-7-6-12-34(37)32-10-4-3-5-11-32)24-9-8-14-42(55)48-38-18-15-31(28-41(38)59-2)29-47-30-40(54)35-16-19-39(53)45-36(35)17-20-43(56)50-45/h3-7,10-13,15-20,28,33,40,47,53-54H,8-9,14,21-27,29-30H2,1-2H3,(H,48,55)(H,49,58)(H,50,56)/t40-/m0/s1
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| InChIKey |
JPDDQRTVCNIZBI-FAIXQHPJSA-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
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01266, Muscarinic acetylcholine receptor M3