General Information of the Compound
| Compound ID |
CP0455631
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| Compound Name |
12-(3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyloxy)dodecyl 3-(2-acetamidoethyl)-5-methoxy-1Hindole-2-carboxylate
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| Structure |
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| Formula |
C40H54N4O8
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| Molecular Weight |
718.892
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| Canonical SMILES |
COc1ccc2[nH]c(C(=O)OCCCCCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
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| InChI |
InChI=1S/C40H54N4O8/c1-27(45)41-21-19-31-33-25-29(49-3)15-17-35(33)43-37(31)39(47)51-23-13-11-9-7-5-6-8-10-12-14-24-52-40(48)38-32(20-22-42-28(2)46)34-26-30(50-4)16-18-36(34)44-38/h15-18,25-26,43-44H,5-14,19-24H2,1-4H3,(H,41,45)(H,42,46)
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| InChIKey |
KKSMUGCWBYJZHM-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