General Information of the Compound
| Compound ID |
CP0122668
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| Compound Name |
1-cyano-2-[6-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]naphthalen-2-yl]-3-[1-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2,3-dihydroindol-5-yl]guanidine
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| Structure |
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| Formula |
C39H33F3N8O2S
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| Molecular Weight |
734.808
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| Canonical SMILES |
O[C@@H](CNCCc1ccc2cc(NC(Nc3ccc4N(CCc4c3)c3nc(cs3)-c3ccc(OC(F)(F)F)cc3)=NC#N)ccc2c1)c1cccnc1
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| InChI |
InChI=1S/C39H33F3N8O2S/c40-39(41,42)52-33-10-6-26(7-11-33)34-23-53-38(49-34)50-17-14-29-20-32(9-12-35(29)50)48-37(46-24-43)47-31-8-5-27-18-25(3-4-28(27)19-31)13-16-45-22-36(51)30-2-1-15-44-21-30/h1-12,15,18-21,23,36,45,51H,13-14,16-17,22H2,(H2,46,47,48)/t36-/m0/s1
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| InChIKey |
OTMMZIIJTQUBGL-BHVANESWSA-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