General Information of the Compound
| Compound ID |
CP0250248
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| Compound Name |
US8551978, I-28
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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)c1cc(ccc1C)C(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C
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| InChI |
InChI=1S/C49H52N6O7/c1-31-13-15-35(48(60)51-40-18-14-33(27-32(40)2)29-50-30-44(57)38-16-19-43(56)47-39(38)17-20-45(58)53-47)28-42(31)54(3)46(59)23-26-55-24-21-36(22-25-55)62-49(61)52-41-12-8-7-11-37(41)34-9-5-4-6-10-34/h4-20,27-28,36,44,50,56-57H,21-26,29-30H2,1-3H3,(H,51,60)(H,52,61)(H,53,58)/t44-/m0/s1
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| InChIKey |
YVLWWMCEDBUTKG-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