General Information of the Compound
| Compound ID |
CP0418391
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| Compound Name |
US8551978, I-47
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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 |
CC(Cc1ccc(CNC(=O)c2ccc(C)c(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C51H56N6O7/c1-33-13-18-38(50(62)53-31-36-16-14-35(15-17-36)29-34(2)52-32-46(59)41-19-21-45(58)49-42(41)20-22-47(60)55-49)30-44(33)56(3)48(61)25-28-57-26-23-39(24-27-57)64-51(63)54-43-12-8-7-11-40(43)37-9-5-4-6-10-37/h4-22,30,34,39,46,52,58-59H,23-29,31-32H2,1-3H3,(H,53,62)(H,54,63)(H,55,60)/t34?,46-/m0/s1
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| InChIKey |
ODECJHUQVYAWEN-LYMXURKRSA-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