General Information of the Compound
| Compound ID |
CP0402287
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| Compound Name |
4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoic acid
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| Synonyms |
CBOBNEA
carboxybiphenyloxy-butoxy-naphthalen-ethylacetamide
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| Structure |
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| Formula |
C31H31NO5
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| Molecular Weight |
497.591
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| Canonical SMILES |
CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc(cc3)-c3ccc(cc3)C(O)=O)cc12
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| InChI |
InChI=1S/C31H31NO5/c1-22(33)32-18-17-26-6-4-5-25-13-16-29(21-30(25)26)37-20-3-2-19-36-28-14-11-24(12-15-28)23-7-9-27(10-8-23)31(34)35/h4-16,21H,2-3,17-20H2,1H3,(H,32,33)(H,34,35)
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| InChIKey |
VTMXSWVEWDJSKG-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