General Information of the Compound
| Compound ID |
CP0531315
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| Compound Name |
US8551978, I-75
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| Structure |
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| Formula |
C49H52N6O7
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| Molecular Weight |
836.99
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| Canonical SMILES |
CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC(=O)Cc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
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| InChI |
InChI=1S/C49H52N6O7/c1-54(47(60)25-28-55-26-23-38(24-27-55)62-49(61)52-42-10-6-5-9-39(42)36-7-3-2-4-8-36)37-17-15-35(16-18-37)31-51-46(59)29-33-11-13-34(14-12-33)30-50-32-44(57)40-19-21-43(56)48-41(40)20-22-45(58)53-48/h2-22,38,44,50,56-57H,23-32H2,1H3,(H,51,59)(H,52,61)(H,53,58)/t44-/m0/s1
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| InChIKey |
WFARSWRTMDDFJY-SJARJILFSA-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