General Information of the Compound
| Compound ID |
CP0410636
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| Compound Name |
US8816088, 18
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| Structure |
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| Formula |
C47H56N6O7
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| Molecular Weight |
817
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| Canonical SMILES |
CN(CCCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C47H56N6O7/c1-31-28-40(32(2)27-34(31)29-48-30-42(55)37-16-18-41(54)46-38(37)17-19-44(57)51-46)49-43(56)15-9-10-23-52(3)45(58)22-26-53-24-20-35(21-25-53)60-47(59)50-39-14-8-7-13-36(39)33-11-5-4-6-12-33/h4-8,11-14,16-19,27-28,35,42,48,54-55H,9-10,15,20-26,29-30H2,1-3H3,(H,49,56)(H,50,59)(H,51,57)/t42-/m0/s1
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| InChIKey |
VXJWGNOXAWXFSN-WBCKFURZSA-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