General Information of the Compound
| Compound ID |
CP0873012
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| Compound Name |
(S)-1-(4-{2-[(2-Hydroxy-3-phenoxypropyl)amino]ethyl}-phenyl)-3-(4-nitrophenyl)thiourea hydrochloride
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| Structure |
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| Formula |
C24H27ClN4O4S
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| Molecular Weight |
503.024
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| Canonical SMILES |
Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
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| InChI |
InChI=1S/C24H26N4O4S.ClH/c29-22(17-32-23-4-2-1-3-5-23)16-25-15-14-18-6-8-19(9-7-18)26-24(33)27-20-10-12-21(13-11-20)28(30)31;/h1-13,22,25,29H,14-17H2,(H2,26,27,33);1H/t22-;/m0./s1
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| InChIKey |
VRLQSDSKVPDQKT-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