General Information of the Compound
| Compound ID |
CP0224162
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| Compound Name |
US8551978, I-96
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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 |
CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)CCc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1
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| InChI |
InChI=1S/C50H54N6O7/c1-55(48(61)26-29-56-27-24-39(25-28-56)63-50(62)53-43-13-6-5-12-40(43)37-10-3-2-4-11-37)38-17-14-35(15-18-38)32-52-46(59)22-16-34-8-7-9-36(30-34)31-51-33-45(58)41-19-21-44(57)49-42(41)20-23-47(60)54-49/h2-15,17-21,23,30,39,45,51,57-58H,16,22,24-29,31-33H2,1H3,(H,52,59)(H,53,62)(H,54,60)/t45-/m0/s1
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| InChIKey |
VUYIKQFKMBOBJI-GWHBCOKCSA-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