General Information of the Compound
| Compound ID |
CP0222316
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| Compound Name |
1-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-3-[1-(4-octyl-thiazol-2-yl)-2,3-dihydro-1H-indol-5-yl]-thiourea
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| Structure |
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| Formula |
C35H44N6OS2
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| Molecular Weight |
628.912
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| Canonical SMILES |
CCCCCCCCc1csc(n1)N1CCc2cc(NC(=S)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)ccc12
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| InChI |
InChI=1S/C35H44N6OS2/c1-2-3-4-5-6-7-10-31-25-44-35(40-31)41-21-18-27-22-30(15-16-32(27)41)39-34(43)38-29-13-11-26(12-14-29)17-20-37-24-33(42)28-9-8-19-36-23-28/h8-9,11-16,19,22-23,25,33,37,42H,2-7,10,17-18,20-21,24H2,1H3,(H2,38,39,43)/t33-/m0/s1
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| InChIKey |
ZCBPJVOMBQECAQ-XIFFEERXSA-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