General Information of the Compound
| Compound ID |
CP0489663
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| Compound Name |
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-piperazin-2-ylacetamide
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| Structure |
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| Formula |
C26H30N6O3S
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| Molecular Weight |
506.632
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| Canonical SMILES |
Cc1occc1-c1nnc(SCC(=O)N(C2CNCCN2)c2cc(C)cc(C)c2)n1Cc1ccco1
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| InChI |
InChI=1S/C26H30N6O3S/c1-17-11-18(2)13-20(12-17)32(23-14-27-7-8-28-23)24(33)16-36-26-30-29-25(22-6-10-34-19(22)3)31(26)15-21-5-4-9-35-21/h4-6,9-13,23,27-28H,7-8,14-16H2,1-3H3
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| InChIKey |
RUVCHKOAAPLXEB-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