General Information of the Compound
| Compound ID |
CP0858072
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| Compound Name |
US9315463, 10
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| Formula |
C38H41ClN4O7S2
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| Molecular Weight |
765.354
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| Canonical SMILES |
CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1
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| InChI |
InChI=1S/C38H41ClN4O7S2/c1-43(24-7-9-25(10-8-24)50-37(48)38(49,32-4-2-18-51-32)33-5-3-19-52-33)17-16-35(47)41-29-13-6-23(20-28(29)39)21-40-22-31(45)26-11-14-30(44)36-27(26)12-15-34(46)42-36/h2-6,11-15,18-20,24-25,31,40,44-45,49H,7-10,16-17,21-22H2,1H3,(H,41,47)(H,42,46)/t24-,25-,31-/m0/s1
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| InChIKey |
OGBDTQKHWVDBIH-WBXFWKJNSA-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