General Information of the Compound
| Compound ID |
CP0412345
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| Compound Name |
US9233108, 11
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| Formula |
C39H42N4O7S3
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| Molecular Weight |
774.987
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| Canonical SMILES |
CN(CCCn1c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2sc1=O)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
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| InChI |
InChI=1S/C39H42N4O7S3/c1-42(25-8-10-26(11-9-25)50-37(47)39(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-43-29-14-7-24(21-32(29)53-38(43)48)22-40-23-31(45)27-12-15-30(44)36-28(27)13-16-35(46)41-36/h2-3,5-7,12-16,19-21,25-26,31,40,44-45,49H,4,8-11,17-18,22-23H2,1H3,(H,41,46)/t25-,26-,31-/m0/s1
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| InChIKey |
XJHGFZGUOALOCT-LNFMTQTQSA-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