General Information of the Compound
| Compound ID |
CP0223279
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| Compound Name |
US8551978, I-2
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| Structure |
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| Formula |
C45H52N6O7
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| Molecular Weight |
788.946
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| Canonical SMILES |
CN(CCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C45H52N6O7/c1-30-27-31(28-46-29-40(53)35-15-18-39(52)44-36(35)16-19-42(55)49-44)14-17-37(30)47-41(54)13-8-23-50(2)43(56)22-26-51-24-20-33(21-25-51)58-45(57)48-38-12-7-6-11-34(38)32-9-4-3-5-10-32/h3-7,9-12,14-19,27,33,40,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t40-/m0/s1
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| InChIKey |
FLTOZNVHXUTDCB-FAIXQHPJSA-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