General Information of the Compound
| Compound ID |
CP0490783
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| Compound Name |
US8551978, I-30
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| Structure |
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| Formula |
C49H52N6O7
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| Molecular Weight |
836.99
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| Canonical SMILES |
CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(c1)C(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C
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| InChI |
InChI=1S/C49H52N6O7/c1-31-27-42(32(2)26-35(31)29-50-30-44(57)39-16-18-43(56)47-40(39)17-19-45(58)53-47)51-48(60)34-12-9-13-36(28-34)54(3)46(59)22-25-55-23-20-37(21-24-55)62-49(61)52-41-15-8-7-14-38(41)33-10-5-4-6-11-33/h4-19,26-28,37,44,50,56-57H,20-25,29-30H2,1-3H3,(H,51,60)(H,52,61)(H,53,58)/t44-/m0/s1
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| InChIKey |
BGJCRDMNFIEHDC-SJARJILFSA-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