General Information of the Compound
| Compound ID |
CP0553836
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| Compound Name |
US8551978, I-29
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| Structure |
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| Formula |
C48H50N6O8
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| Molecular Weight |
838.962
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| Canonical SMILES |
COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(c1)N(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C48H50N6O8/c1-53(45(58)23-26-54-24-21-35(22-25-54)62-48(60)51-39-14-7-6-13-36(39)32-9-4-3-5-10-32)34-12-8-11-33(28-34)47(59)50-40-18-15-31(27-43(40)61-2)29-49-30-42(56)37-16-19-41(55)46-38(37)17-20-44(57)52-46/h3-20,27-28,35,42,49,55-56H,21-26,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t42-/m0/s1
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| InChIKey |
GRKMMSVOPAFSBE-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