General Information of the Compound
| Compound ID |
CP0149413
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| Compound Name |
1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[1-(4-octyl-1,3-thiazol-2-yl)-2,3-dihydroindol-5-yl]guanidine
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| Structure |
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| Formula |
C36H44N8OS
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| Molecular Weight |
636.87
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| Canonical SMILES |
CCCCCCCCc1csc(n1)N1CCc2cc(NC(Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)=NC#N)ccc12
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| InChI |
InChI=1S/C36H44N8OS/c1-2-3-4-5-6-7-10-32-25-46-36(43-32)44-21-18-28-22-31(15-16-33(28)44)42-35(40-26-37)41-30-13-11-27(12-14-30)17-20-39-24-34(45)29-9-8-19-38-23-29/h8-9,11-16,19,22-23,25,34,39,45H,2-7,10,17-18,20-21,24H2,1H3,(H2,40,41,42)/t34-/m0/s1
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| InChIKey |
QFCITAMWSYJESW-UMSFTDKQSA-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