General Information of the Compound
| Compound ID |
CP0495074
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| Compound Name |
N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]butanamide
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| Structure |
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| Formula |
C26H33NO2
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| Molecular Weight |
391.555
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| Canonical SMILES |
CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2O[C@H](CCCCc3ccccc3)Cc12
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| InChI |
InChI=1S/C26H33NO2/c1-2-9-26(28)27-18-20-16-23(20)22-14-8-15-25-24(22)17-21(29-25)13-7-6-12-19-10-4-3-5-11-19/h3-5,8,10-11,14-15,20-21,23H,2,6-7,9,12-13,16-18H2,1H3,(H,27,28)/t20-,21+,23+/m0/s1
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| InChIKey |
SPGQTSFBVUOAFP-QZNHQXDQSA-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