General Information of the Compound
| Compound ID |
CP0250250
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| Compound Name |
US8551978, I-55
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| Structure |
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| Formula |
C51H56N6O7
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| Molecular Weight |
865.044
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| Canonical SMILES |
C[C@H](Cc1cccc(CCNC(=O)c2ccc(cc2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C51H56N6O7/c1-34(53-33-46(59)42-19-21-45(58)49-43(42)20-22-47(60)55-49)31-36-10-8-9-35(32-36)23-27-52-50(62)38-15-17-39(18-16-38)56(2)48(61)26-30-57-28-24-40(25-29-57)64-51(63)54-44-14-7-6-13-41(44)37-11-4-3-5-12-37/h3-22,32,34,40,46,53,58-59H,23-31,33H2,1-2H3,(H,52,62)(H,54,63)(H,55,60)/t34-,46+/m1/s1
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| InChIKey |
BSQSYHBHVQTFMO-MZCJWYLYSA-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