General Information of the Compound
| Compound ID |
CP0250247
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| Compound Name |
US8551978, I-3
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| Structure |
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| Formula |
C45H52N6O8
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| Molecular Weight |
804.945
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| Canonical SMILES |
COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCCN(C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
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| InChI |
InChI=1S/C45H52N6O8/c1-50(43(56)22-26-51-24-20-32(21-25-51)59-45(57)48-36-12-7-6-11-33(36)31-9-4-3-5-10-31)23-8-13-41(54)47-37-17-14-30(27-40(37)58-2)28-46-29-39(53)34-15-18-38(52)44-35(34)16-19-42(55)49-44/h3-7,9-12,14-19,27,32,39,46,52-53H,8,13,20-26,28-29H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)/t39-/m0/s1
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| InChIKey |
HITOGYOOCJOUAF-KDXMTYKHSA-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