General Information of the Compound
| Compound ID |
CP0844968
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| Compound Name |
(S)-1-Benzyl-3-(4-{2-[(2-hydroxy-3-phenoxypropyl)amino]-ethyl}phenyl)thiourea hydrochloride
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| Structure |
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| Formula |
C25H30ClN3O2S
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| Molecular Weight |
472.054
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| Canonical SMILES |
Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
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| InChI |
InChI=1S/C25H29N3O2S.ClH/c29-23(19-30-24-9-5-2-6-10-24)18-26-16-15-20-11-13-22(14-12-20)28-25(31)27-17-21-7-3-1-4-8-21;/h1-14,23,26,29H,15-19H2,(H2,27,28,31);1H/t23-;/m0./s1
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| InChIKey |
ASBNHDIFMTVLGP-BQAIUKQQSA-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