General Information of the Compound
| Compound ID |
CP0172957
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| Compound Name |
US8551978, I-51
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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 |
C[C@@H](Cc1cccc(CNC(=O)c2ccc(cc2)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)41-19-21-44(57)48-42(41)20-22-46(59)54-48)29-34-9-8-10-35(30-34)31-52-49(61)37-15-17-38(18-16-37)55(2)47(60)25-28-56-26-23-39(24-27-56)63-50(62)53-43-14-7-6-13-40(43)36-11-4-3-5-12-36/h3-22,30,33,39,45,51,57-58H,23-29,31-32H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)/t33-,45-/m0/s1
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| InChIKey |
YTRGIOKXPCKHFY-RKCQUONGSA-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