General Information of the Compound
| Compound ID |
CP0325962
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| Compound Name |
US8551978, I-26
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| Structure |
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| Formula |
C48H50N6O7
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| Molecular Weight |
822.963
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| Canonical SMILES |
CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cc(ccc1C)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
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| InChI |
InChI=1S/C48H50N6O7/c1-31-12-15-34(47(59)50-35-16-13-32(14-17-35)29-49-30-43(56)38-18-20-42(55)46-39(38)19-21-44(57)52-46)28-41(31)53(2)45(58)24-27-54-25-22-36(23-26-54)61-48(60)51-40-11-7-6-10-37(40)33-8-4-3-5-9-33/h3-21,28,36,43,49,55-56H,22-27,29-30H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)/t43-/m0/s1
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| InChIKey |
AASAEQLTIUBPQN-QLKFWGTOSA-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