General Information of the Compound
| Compound ID |
CP0381012
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| Compound Name |
1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[1-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2,3-dihydroindol-6-yl]guanidine
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| Structure |
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| Formula |
C35H31F3N8O2S
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| Molecular Weight |
684.748
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(NC(Nc2ccc3CCN(c4nc(cs4)-c4ccc(OC(F)(F)F)cc4)c3c2)=NC#N)cc1)c1cccnc1
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| InChI |
InChI=1S/C35H31F3N8O2S/c36-35(37,38)48-29-11-6-24(7-12-29)30-21-49-34(45-30)46-17-14-25-5-10-28(18-31(25)46)44-33(42-22-39)43-27-8-3-23(4-9-27)13-16-41-20-32(47)26-2-1-15-40-19-26/h1-12,15,18-19,21,32,41,47H,13-14,16-17,20H2,(H2,42,43,44)/t32-/m0/s1
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| InChIKey |
KIXNFVIBTBUZLQ-YTTGMZPUSA-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