General Information of the Compound
| Compound ID |
CP0544771
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| Compound Name |
US9029364, 12
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| Structure |
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| Formula |
C20H21ClN6O2S
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| Molecular Weight |
444.948
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| Canonical SMILES |
C[C@@H]1CS[C@@H](COc2ncc(Cl)c(C)n2)CN1C(=O)c1ccccc1-n1nccn1
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| InChI |
InChI=1S/C20H21ClN6O2S/c1-13-12-30-15(11-29-20-22-9-17(21)14(2)25-20)10-26(13)19(28)16-5-3-4-6-18(16)27-23-7-8-24-27/h3-9,13,15H,10-12H2,1-2H3/t13-,15-/m1/s1
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| InChIKey |
CIKWFXRTJZPTKO-UKRRQHHQSA-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