General Information of the Compound
| Compound ID |
CP0844962
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| Compound Name |
(S)-1-(4-{2-[(2-Hydroxy-3-phenoxypropyl)amino]ethyl}-phenyl)-3-(4-methoxycarbonylphenyl)thiourea hydrochloride
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| Structure |
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| Formula |
C26H30ClN3O4S
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| Molecular Weight |
516.063
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| Canonical SMILES |
COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
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| InChI |
InChI=1S/C26H29N3O4S.ClH/c1-32-25(31)20-9-13-22(14-10-20)29-26(34)28-21-11-7-19(8-12-21)15-16-27-17-23(30)18-33-24-5-3-2-4-6-24;/h2-14,23,27,30H,15-18H2,1H3,(H2,28,29,34);1H/t23-;/m0./s1
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| InChIKey |
IIEZUVNUABVUBS-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