General Information of the Compound
| Compound ID |
CP0378245
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| Compound Name |
N-[5-[(1R)-2-[6-[4-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
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| Structure |
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| Formula |
C40H61N3O6S
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| Molecular Weight |
712.01
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| Canonical SMILES |
CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
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| InChI |
InChI=1S/C40H61N3O6S/c1-30(2)43(31(3)4)24-22-35(33-16-9-8-10-17-33)36-27-32(18-20-38(36)44)15-11-14-26-49-25-13-7-6-12-23-41-29-40(46)34-19-21-39(45)37(28-34)42-50(5,47)48/h8-10,16-21,27-28,30-31,35,40-42,44-46H,6-7,11-15,22-26,29H2,1-5H3/t35-,40+/m1/s1
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| InChIKey |
QFWQOMWVGRRQSE-VQOCUYOESA-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