General Information of the Compound
| Compound ID |
CP0899810
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| Compound Name |
(S)-(2-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)pyrrolidin-1-yl)(2-methyl-5-(m-tolyl)thiazol-4-yl)methanone
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| Structure |
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| Formula |
C25H26N2O3S
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| Molecular Weight |
434.561
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| Canonical SMILES |
Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCCO3)c1
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| InChI |
InChI=1S/C25H26N2O3S/c1-16-5-3-6-19(13-16)24-23(26-17(2)31-24)25(28)27-10-4-7-20(27)14-18-8-9-21-22(15-18)30-12-11-29-21/h3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1-2H3/t20-/m0/s1
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| InChIKey |
YXOSYZGHPNXTKL-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