General Information of the Compound
| Compound ID |
CP0421239
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| Compound Name |
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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| Structure |
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| Formula |
C21H18N4O4S2
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| Molecular Weight |
454.533
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| Canonical SMILES |
O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2OCCOc2c1
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| InChI |
InChI=1S/C21H18N4O4S2/c26-19(22-14-5-6-16-17(11-14)29-9-8-28-16)13-31-21-24-23-20(18-4-2-10-30-18)25(21)12-15-3-1-7-27-15/h1-7,10-11H,8-9,12-13H2,(H,22,26)
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| InChIKey |
JYTVYKHADDASOT-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