General Information of the Compound
| Compound ID |
CP0402560
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| Compound Name |
US9233108, 2
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| Formula |
C39H43N5O7S2
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| Molecular Weight |
757.935
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| Canonical SMILES |
CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2[nH]c1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
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| InChI |
InChI=1S/C39H43N5O7S2/c1-43(25-8-10-26(11-9-25)51-37(48)39(50,33-5-2-19-52-33)34-6-3-20-53-34)17-4-18-44-30-14-7-24(21-29(30)41-38(44)49)22-40-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)42-36/h2-3,5-7,12-16,19-21,25-26,32,40,45-46,50H,4,8-11,17-18,22-23H2,1H3,(H,41,49)(H,42,47)/t25-,26-,32-/m0/s1
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| InChIKey |
LURMNNWUAQQCSQ-ZDQHWEPJSA-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