General Information of the Compound
| Compound ID |
CP0858640
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| Compound Name |
(S)-1-(4-{2-[(2-Hydroxy-3-phenoxypropyl)amino]ethyl}-phenyl)-3-(3-methoxyphenyl)thiourea hydrochloride
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| Structure |
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| Formula |
C25H30ClN3O3S
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| Molecular Weight |
488.053
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| Canonical SMILES |
COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
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| InChI |
InChI=1S/C25H29N3O3S.ClH/c1-30-24-9-5-6-21(16-24)28-25(32)27-20-12-10-19(11-13-20)14-15-26-17-22(29)18-31-23-7-3-2-4-8-23;/h2-13,16,22,26,29H,14-15,17-18H2,1H3,(H2,27,28,32);1H/t22-;/m0./s1
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| InChIKey |
GDWOBMZVSVAZQR-FTBISJDPSA-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor