General Information of the Compound
| Compound ID |
CP0375681
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| Compound Name |
(3-{2-[(R)-2-((R)-3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yloxy)-acetic acid
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| Synonyms |
AD-9677
AJ-9677
Rafabegron
TAK-677
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| Structure |
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| Formula |
C21H23ClN2O4
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| Molecular Weight |
402.878
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OCC(O)=O)cccc12)NC[C@H](O)c1cccc(Cl)c1
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| InChI |
InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1
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| InChIKey |
FHEYFIGWYQJVDR-ACJLOTCBSA-N
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| CAS |
244081-42-3
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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
Protein ID: PT01493, Beta-3 adrenergic receptor
Clinical Information about the Compound