General Information of the Compound
| Compound ID |
CP0516802
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| Compound Name |
US8551978, I-21
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| Structure |
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| Formula |
C46H54N6O7
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| Molecular Weight |
802.973
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| Canonical SMILES |
CN(CCCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C46H54N6O7/c1-51(44(57)25-30-52-28-23-35(24-29-52)59-46(58)49-39-12-6-5-11-36(39)33-9-3-2-4-10-33)27-8-7-13-42(55)48-34-16-14-32(15-17-34)22-26-47-31-41(54)37-18-20-40(53)45-38(37)19-21-43(56)50-45/h2-6,9-12,14-21,35,41,47,53-54H,7-8,13,22-31H2,1H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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| InChIKey |
MNNPZOILVIICPF-RWYGWLOXSA-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