General Information of the Compound
| Compound ID |
CP0453587
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| Compound Name |
2-methyl-N-[[(1R,2R)-2-[2-(4-phenylbutyl)-2,3-dihydro-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide
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| Structure |
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| Formula |
C25H32N2O2
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| Molecular Weight |
392.543
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| Canonical SMILES |
CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2NC(CCCCc3ccccc3)Oc12
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| InChI |
InChI=1S/C25H32N2O2/c1-17(2)25(28)26-16-19-15-21(19)20-12-8-13-22-24(20)29-23(27-22)14-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,12-13,17,19,21,23,27H,6-7,11,14-16H2,1-2H3,(H,26,28)/t19-,21+,23?/m0/s1
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| InChIKey |
DUVQUANDZLREPW-ZPVUCFGCSA-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