General Information of the Compound
| Compound ID |
CP0517188
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| Compound Name |
(4-(2H-1,2,3-triazol-2-yl)thiophen-3- yl)((2R,5R)-5-(4-((S)-2-hydroxybutan-2- yl)-5-methyloxazol-2-yl)-2- methylpiperidin-1-yl)methanone
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| Structure |
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| Formula |
C21H27N5O3S
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| Molecular Weight |
429.546
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| Canonical SMILES |
CC[C@](C)(O)c1nc(oc1C)[C@@H]1CC[C@@H](C)N(C1)C(=O)c1cscc1-n1nccn1
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| InChI |
InChI=1S/C21H27N5O3S/c1-5-21(4,28)18-14(3)29-19(24-18)15-7-6-13(2)25(10-15)20(27)16-11-30-12-17(16)26-22-8-9-23-26/h8-9,11-13,15,28H,5-7,10H2,1-4H3/t13-,15-,21+/m1/s1
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| InChIKey |
QIFHYQSASFBJSW-VWLHBSKXSA-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