General Information of the Compound
| Compound ID |
CP0850587
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| Compound Name |
(rac)-(7-(3,4-dimethoxybenzyl)-4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
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| Structure |
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| Formula |
C26H26N4O3S
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| Molecular Weight |
474.586
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| Canonical SMILES |
COc1ccc(CC2c3sccc3CCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
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| InChI |
InChI=1S/C26H26N4O3S/c1-17-4-6-21(30-27-10-11-28-30)20(14-17)26(31)29-12-8-19-9-13-34-25(19)22(29)15-18-5-7-23(32-2)24(16-18)33-3/h4-7,9-11,13-14,16,22H,8,12,15H2,1-3H3
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| InChIKey |
NJYHNIZFNQPUOG-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