General Information of the Compound
| Compound ID |
CP0542047
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| Compound Name |
US8551978, I-44
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| Structure |
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| Formula |
C50H54N6O7
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| Molecular Weight |
851.017
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| Canonical SMILES |
CC(Cc1cccc(CNC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C50H54N6O7/c1-33(51-32-45(58)41-18-20-44(57)48-42(41)19-21-46(59)54-48)28-34-10-8-11-35(29-34)31-52-49(61)37-14-9-15-38(30-37)55(2)47(60)24-27-56-25-22-39(23-26-56)63-50(62)53-43-17-7-6-16-40(43)36-12-4-3-5-13-36/h3-21,29-30,33,39,45,51,57-58H,22-28,31-32H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)/t33?,45-/m0/s1
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| InChIKey |
PIWWKOXFLRSQCE-JWERODGISA-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