General Information of the Compound
| Compound ID |
CP0321872
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| Compound Name |
US8551978, I-19
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| Structure |
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| Formula |
C46H53ClN6O8
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| Molecular Weight |
853.417
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| Canonical SMILES |
COc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C46H53ClN6O8/c1-52(44(58)21-25-53-23-19-32(20-24-53)61-46(59)50-37-13-7-6-12-33(37)30-10-4-3-5-11-30)22-9-8-14-42(56)49-38-27-41(60-2)31(26-36(38)47)28-48-29-40(55)34-15-17-39(54)45-35(34)16-18-43(57)51-45/h3-7,10-13,15-18,26-27,32,40,48,54-55H,8-9,14,19-25,28-29H2,1-2H3,(H,49,56)(H,50,59)(H,51,57)/t40-/m0/s1
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| InChIKey |
NVXUMSJFXXFZCY-FAIXQHPJSA-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