General Information of the Compound
| Compound ID |
CP0957327
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| Compound Name |
US9315463, 28
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| Formula |
C42H51ClN4O9
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| Molecular Weight |
791.342
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| Canonical SMILES |
COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@H](OC(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C42H51ClN4O9/c1-47(29-12-14-30(15-13-29)56-40(51)42(53,28-10-6-7-11-28)27-8-4-3-5-9-27)20-21-55-41(52)45-34-23-37(54-2)26(22-33(34)43)24-44-25-36(49)31-16-18-35(48)39-32(31)17-19-38(50)46-39/h3-5,8-9,16-19,22-23,28-30,36,44,48-49,53H,6-7,10-15,20-21,24-25H2,1-2H3,(H,45,52)(H,46,50)/t29-,30-,36-,42-/m0/s1
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| InChIKey |
CDPQUBCXDKRCPL-BWKASKEHSA-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