General Information of the Compound
| Compound ID |
CP0134398
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| Compound Name |
(LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)-butoxy]-phenyl}-ethanone
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| Synonyms |
LY-171883
Tomelukast
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| Structure |
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| Formula |
C16H22N4O3
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| Molecular Weight |
318.377
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| Canonical SMILES |
CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
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| InChI |
InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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| InChIKey |
MWYHLEQJTQJHSS-UHFFFAOYSA-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
Clinical Information about the Compound