General Information of the Compound
| Compound ID |
CP0381636
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| Compound Name |
2-((S)-2-Hydroxymethylindolin-1-ylmethyl)-melatonin
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| Structure |
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| Formula |
C23H27N3O3
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| Molecular Weight |
393.487
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| Canonical SMILES |
COc1ccc2[nH]c(CN3[C@H](CO)Cc4ccccc34)c(CCNC(C)=O)c2c1
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| InChI |
InChI=1S/C23H27N3O3/c1-15(28)24-10-9-19-20-12-18(29-2)7-8-21(20)25-22(19)13-26-17(14-27)11-16-5-3-4-6-23(16)26/h3-8,12,17,25,27H,9-11,13-14H2,1-2H3,(H,24,28)/t17-/m0/s1
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| InChIKey |
LAQHBBPRCOKTEM-KRWDZBQOSA-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