General Information of the Compound
| Compound ID |
CP0937434
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| Compound Name |
US9315463, 2
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| Structure |
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| Formula |
C38H43N3O7S2
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| Molecular Weight |
717.91
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| Canonical SMILES |
CN(CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
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| InChI |
InChI=1S/C38H43N3O7S2/c1-41(26-8-12-28(13-9-26)48-37(45)38(46,33-4-2-22-49-33)34-5-3-23-50-34)20-21-47-27-10-6-25(7-11-27)18-19-39-24-32(43)29-14-16-31(42)36-30(29)15-17-35(44)40-36/h2-7,10-11,14-17,22-23,26,28,32,39,42-43,46H,8-9,12-13,18-21,24H2,1H3,(H,40,44)/t26?,28?,32-/m0/s1
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| InChIKey |
CZQYOYMLLMMKOK-NPBLMPEASA-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