General Information of the Compound
| Compound ID |
CP0245933
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| Compound Name |
1-cyano-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(3-phenoxyphenyl)guanidine
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| Structure |
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| Formula |
C29H28N6O2
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| Molecular Weight |
492.583
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| Canonical SMILES |
O[C@@H](CNCCc1ccc(NC(Nc2cccc(Oc3ccccc3)c2)=NC#N)cc1)c1cccnc1
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| InChI |
InChI=1S/C29H28N6O2/c30-21-33-29(35-25-7-4-10-27(18-25)37-26-8-2-1-3-9-26)34-24-13-11-22(12-14-24)15-17-32-20-28(36)23-6-5-16-31-19-23/h1-14,16,18-19,28,32,36H,15,17,20H2,(H2,33,34,35)/t28-/m0/s1
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| InChIKey |
XKSJIETUBPNSHE-NDEPHWFRSA-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