General Information of the Compound
| Compound ID |
CP0915656
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| Compound Name |
US9315463, 25
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| Formula |
C40H46ClN3O8S2
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| Molecular Weight |
796.408
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| Canonical SMILES |
COc1cc(OCCCCN(C)[C@H]2CC[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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| InChI |
InChI=1S/C40H46ClN3O8S2/c1-44(26-9-11-27(12-10-26)52-39(48)40(49,35-7-5-19-53-35)36-8-6-20-54-36)17-3-4-18-51-34-22-33(50-2)25(21-30(34)41)23-42-24-32(46)28-13-15-31(45)38-29(28)14-16-37(47)43-38/h5-8,13-16,19-22,26-27,32,42,45-46,49H,3-4,9-12,17-18,23-24H2,1-2H3,(H,43,47)/t26-,27-,32-/m0/s1
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| InChIKey |
IMXGJEUXZLJUBM-IUEKTVKYSA-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