General Information of the Compound
| Compound ID |
CP0576434
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| Compound Name |
US9233108, 5
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| Formula |
C40H43N5O7S2
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| Molecular Weight |
769.946
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| Canonical SMILES |
CN(CCCc1nc(no1)-c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
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| InChI |
InChI=1S/C40H43N5O7S2/c1-45(27-12-14-28(15-13-27)51-39(49)40(50,33-5-3-21-53-33)34-6-4-22-54-34)20-2-7-36-43-38(44-52-36)26-10-8-25(9-11-26)23-41-24-32(47)29-16-18-31(46)37-30(29)17-19-35(48)42-37/h3-6,8-11,16-19,21-22,27-28,32,41,46-47,50H,2,7,12-15,20,23-24H2,1H3,(H,42,48)/t27-,28-,32-/m0/s1
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| InChIKey |
DUFXKHQAHBTYTO-HPSLPFNASA-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