General Information of the Compound
| Compound ID |
CP0412344
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| Compound Name |
US9233108, 4
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| Formula |
C40H44N4O6S2
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| Molecular Weight |
740.948
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| Canonical SMILES |
CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1
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| InChI |
InChI=1S/C40H44N4O6S2/c1-43(28-8-10-29(11-9-28)50-39(48)40(49,35-5-2-21-51-35)36-6-3-22-52-36)18-4-19-44-20-17-27-23-26(7-14-32(27)44)24-41-25-34(46)30-12-15-33(45)38-31(30)13-16-37(47)42-38/h2-3,5-7,12-17,20-23,28-29,34,41,45-46,49H,4,8-11,18-19,24-25H2,1H3,(H,42,47)/t28-,29-,34-/m0/s1
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| InChIKey |
IGLUHPGBUNAWCF-DMUKBKCISA-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