General Information of the Compound
| Compound ID |
CP0958034
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| Compound Name |
US9315463, 18
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| Formula |
C38H40F2N4O7S2
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| Molecular Weight |
766.889
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| Canonical SMILES |
CN(CCC(=O)Nc1cc(F)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1F)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1
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| InChI |
InChI=1S/C38H40F2N4O7S2/c1-44(23-6-8-24(9-7-23)51-37(49)38(50,32-4-2-16-52-32)33-5-3-17-53-33)15-14-35(48)42-29-19-27(39)22(18-28(29)40)20-41-21-31(46)25-10-12-30(45)36-26(25)11-13-34(47)43-36/h2-5,10-13,16-19,23-24,31,41,45-46,50H,6-9,14-15,20-21H2,1H3,(H,42,48)(H,43,47)/t23-,24-,31-/m0/s1
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| InChIKey |
YKAJXMDACUOKNX-MKGJDZFWSA-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