General Information of the Compound
| Compound ID |
CP0378048
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| Compound Name |
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(2-methylprop-2-enylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
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| Structure |
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| Formula |
C24H31N3O4S
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| Molecular Weight |
457.596
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCC(C)=C)c1
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| InChI |
InChI=1S/C24H31N3O4S/c1-16(2)13-26-20-8-5-7-18(12-20)22(28)15-25-17(3)11-19-14-27-24-21(19)9-6-10-23(24)31-32(4,29)30/h5-10,12,14,17,22,25-28H,1,11,13,15H2,2-4H3/t17-,22+/m1/s1
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| InChIKey |
INFZTYRVSAODLT-VGSWGCGISA-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: PT01493, Beta-3 adrenergic receptor