General Information of the Compound
| Compound ID |
CP0958947
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| Compound Name |
(S)-(2-(3,4-dimethoxybenzyl)pyrrolidin-1-yl)(2-methyl-5-(m-tolyl)thiazol-4-yl)methanone
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| Structure |
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| Formula |
C25H28N2O3S
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| Molecular Weight |
436.577
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| Canonical SMILES |
COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1OC
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| InChI |
InChI=1S/C25H28N2O3S/c1-16-7-5-8-19(13-16)24-23(26-17(2)31-24)25(28)27-12-6-9-20(27)14-18-10-11-21(29-3)22(15-18)30-4/h5,7-8,10-11,13,15,20H,6,9,12,14H2,1-4H3/t20-/m0/s1
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| InChIKey |
ATCMNCWZQLATOI-FQEVSTJZSA-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