General Information of the Compound
| Compound ID |
CP0090718
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| Compound Name |
US8551978, I-54
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| Structure |
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| Formula |
C51H56N6O8
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| Molecular Weight |
881.043
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| Canonical SMILES |
COc1ccc(CC(=O)Nc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CC(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C51H56N6O8/c1-33(52-32-45(59)41-17-19-44(58)50-42(41)18-21-47(60)55-50)28-36-29-34(16-20-46(36)64-3)30-48(61)53-37-12-9-13-38(31-37)56(2)49(62)24-27-57-25-22-39(23-26-57)65-51(63)54-43-15-8-7-14-40(43)35-10-5-4-6-11-35/h4-21,29,31,33,39,45,52,58-59H,22-28,30,32H2,1-3H3,(H,53,61)(H,54,63)(H,55,60)/t33?,45-/m0/s1
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| InChIKey |
FQCGRIQVNBFTRZ-JWERODGISA-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