General Information of the Compound
| Compound ID |
CP0458570
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| Compound Name |
N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
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| Synonyms |
(hydroxymethylphenyl)agomelatine
compound 21 [PMID: 18778943]
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| Structure |
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| Formula |
C22H23NO3
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| Molecular Weight |
349.43
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| Canonical SMILES |
COc1ccc2cc(cc(CCNC(C)=O)c2c1)-c1cccc(CO)c1
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| InChI |
InChI=1S/C22H23NO3/c1-15(25)23-9-8-19-12-20(17-5-3-4-16(10-17)14-24)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13,24H,8-9,14H2,1-2H3,(H,23,25)
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| InChIKey |
BHDVJMSEODZSTD-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
Protein ID: PT01843, Melatonin receptor type 1A
Protein ID: PT02174, Melatonin receptor type 1B
Clinical Information about the Compound