General Information of the Compound
| Compound ID |
CP0917523
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| Compound Name |
US9315463, 1
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| Structure |
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| Formula |
C37H49N3O6S2
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| Molecular Weight |
695.948
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| Canonical SMILES |
CN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
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| InChI |
InChI=1S/C37H49N3O6S2/c1-40(26-13-15-27(16-14-26)46-36(44)37(45,32-11-9-23-47-32)33-12-10-24-48-33)22-8-6-4-2-3-5-7-21-38-25-31(42)28-17-19-30(41)35-29(28)18-20-34(43)39-35/h9-12,17-20,23-24,26-27,31,38,41-42,45H,2-8,13-16,21-22,25H2,1H3,(H,39,43)/t26?,27?,31-/m0/s1
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| InChIKey |
MFDRXDAELXCWCB-OXVIYWBMSA-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