General Information of the Compound
| Compound ID |
CP0421235
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| Compound Name |
ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
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| Structure |
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| Formula |
C32H35N5O7S2
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| Molecular Weight |
665.794
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| Canonical SMILES |
CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccccc2OC)sc2CCCc12
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| InChI |
InChI=1S/C32H35N5O7S2/c1-6-44-31(40)27-22-10-9-13-25(22)46-30(27)34-28(38)18(2)45-32-36-35-26(37(32)23-11-7-8-12-24(23)43-5)17-33-29(39)19-14-20(41-3)16-21(15-19)42-4/h7-8,11-12,14-16,18H,6,9-10,13,17H2,1-5H3,(H,33,39)(H,34,38)
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| InChIKey |
GJLLOKTZLWBJEY-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1