General Information of the Compound
| Compound ID |
CP0923220
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| Compound Name |
US9315463, 22
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| Formula |
C40H43N5O9S2
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| Molecular Weight |
801.944
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| Canonical SMILES |
COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(C#N)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C40H43N5O9S2/c1-45(26-7-9-27(10-8-26)54-38(49)40(51,34-5-3-17-55-34)35-6-4-18-56-35)15-16-53-39(50)43-30-20-33(52-2)25(19-24(30)21-41)22-42-23-32(47)28-11-13-31(46)37-29(28)12-14-36(48)44-37/h3-6,11-14,17-20,26-27,32,42,46-47,51H,7-10,15-16,22-23H2,1-2H3,(H,43,50)(H,44,48)/t26-,27-,32-/m0/s1
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| InChIKey |
QREAYRYXWVDMKB-IUEKTVKYSA-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