General Information of the Compound
| Compound ID |
CP0950972
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| Compound Name |
(S)-(5-(3-chlorophenyl)-2-methylthiazol-4-yl)(2-(3,4-dimethoxybenzyl)pyrrolidin-1-yl)methanone
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| Structure |
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| Formula |
C24H25ClN2O3S
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| Molecular Weight |
456.995
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| Canonical SMILES |
COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(Cl)c2)cc1OC
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| InChI |
InChI=1S/C24H25ClN2O3S/c1-15-26-22(23(31-15)17-6-4-7-18(25)14-17)24(28)27-11-5-8-19(27)12-16-9-10-20(29-2)21(13-16)30-3/h4,6-7,9-10,13-14,19H,5,8,11-12H2,1-3H3/t19-/m0/s1
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| InChIKey |
ZEQRXGJUGWBKBB-IBGZPJMESA-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