General Information of the Compound
| Compound ID |
CP0417073
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| Compound Name |
methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
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| Structure |
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| Formula |
C22H23N5O3S
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| Molecular Weight |
437.525
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| Canonical SMILES |
COC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
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| InChI |
InChI=1S/C22H23N5O3S/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
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| InChIKey |
SOHRJERCVHLDPL-HZPDHXFCSA-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