General Information of the Compound
| Compound ID |
CP0250249
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| Compound Name |
US8551978, I-36
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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 |
CC(Cc1cccc(NC(=O)c2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C49H52N6O7/c1-32(50-31-44(57)40-18-20-43(56)47-41(40)19-21-45(58)53-47)28-33-10-8-14-36(29-33)51-48(60)35-13-9-15-37(30-35)54(2)46(59)24-27-55-25-22-38(23-26-55)62-49(61)52-42-17-7-6-16-39(42)34-11-4-3-5-12-34/h3-21,29-30,32,38,44,50,56-57H,22-28,31H2,1-2H3,(H,51,60)(H,52,61)(H,53,58)/t32?,44-/m0/s1
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| InChIKey |
WBXGNUCLVIJHMF-SUESPNGSSA-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